An official website of the United States government

cyclo[DL-Abu-Sar-DL-N(Me)Leu-DL-Val-DL-N(Me)Leu-DL-Ala-DL-Ala-DL-N(Me)Leu-DL-N(Me)Leu-DL-N(Me)Val-DL-N(Me)Bmt]

PubChem CID
62280
Structure
cyclo[DL-Abu-Sar-DL-N(Me)Leu-DL-Val-DL-N(Me)Leu-DL-Ala-DL-Ala-DL-N(Me)Leu-DL-N(Me)Leu-DL-N(Me)Val-DL-N(Me)Bmt]_small.png
Molecular Formula
Synonyms
  • 30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
  • 30-ETHYL-33-[(1R,2R,4E)-1-HYDROXY-2-METHYLHEX-4-EN-1-YL]-3,21-DIISOPROPYL-1,4,7,10,12,15,19,25,28-NONAMETHYL-6,9,18,24-TETRAKIS(2-METHYLPROPYL)-1,4,7,10,13,16,19,22,25,28,31-UNDECAAZACYCLOTRITRIACONTAN-2,5,8,11,14,17,20,23,26,29,32-UNDECONE
  • cyclo[DL-Abu-Sar-DL-N(Me)Leu-DL-Val-DL-N(Me)Leu-DL-Ala-DL-Ala-DL-N(Me)Leu-DL-N(Me)Leu-DL-N(Me)Val-DL-N(Me)Bmt]
Molecular Weight
1202.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
cyclo[DL-Abu-Sar-DL-N(Me)Leu-DL-Val-DL-N(Me)Leu-DL-Ala-DL-Ala-DL-N(Me)Leu-DL-N(Me)Leu-DL-N(Me)Val-DL-N(Me)Bmt].png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too many undefined stereo centers

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
cyclo[DL-Abu-Sar-DL-N(Me)Leu-DL-Val-DL-N(Me)Leu-DL-Ala-DL-Ala-DL-N(Me)Leu-DL-N(Me)Leu-DL-N(Me)Val-DL-N(Me)Bmt]
HELM
PEPTIDE1{[*C(=O)C(CC)N* |$_R2;;;;;;;_R1$|].[Sar].[*C(=O)C(CC(C)C)N(*)C |$_R2;;;;;;;;;_R1;$|].(V,[dV]).[*C(=O)C(CC(C)C)N(*)C |$_R2;;;;;;;;;_R1;$|].(A,[dA]).(A,[dA]).[*C(=O)C(CC(C)C)N(*)C |$_R2;;;;;;;;;_R1;$|].[*C(=O)C(CC(C)C)N(*)C |$_R2;;;;;;;;;_R1;$|].[*C(=O)C(C(C)C)N(*)C |$_R2;;;;;;;;_R1;$|].[*C(=O)C([C@@H]([C@H](C)CC=CC)O)N(*)C |$_R2;;;;;;;;;;;;;_R1;$|]}$PEPTIDE1,PEPTIDE1,11:R2-1:R1$$$V2.0
IUPAC
cyclo[(2-aminobutyryl)-sarcosyl-N-methyl-DL-leucyl-DL-valyl-N-methyl-DL-leucyl-DL-alanyl-DL-alanyl-N-methyl-DL-leucyl-N-methyl-DL-leucyl-N-methyl-DL-valyl-N-methyl-(4R)-4-[but-2-enyl]-4-methyl-DL-threonyl]

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/t40-,41?,42?,43?,44?,45?,46?,47?,49?,50?,51?,52-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

PMATZTZNYRCHOR-GNSAQUIPSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)[C@@H]([C@H](C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C62H111N11O12
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
1202.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
7.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
15
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
1201.84136802 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1201.84136802 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
279 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
85
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2330
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
10
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

8 Information Sources

CONTENTS