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Pmp-Tyr-Ile-Thr-Asn-Cys-Pro-Orn-phe(I,N3)-NH2

PubChem CID
44333362
Structure
Pmp-Tyr-Ile-Thr-Asn-Cys-Pro-Orn-phe(I,N3)-NH2_small.png
Molecular Formula
Synonyms
  • CHEMBL2111619
  • CHEMBL414485
  • BDBM50103475
  • Pmp-Tyr-Ile-Thr-Asn-Cys-Pro-Orn-phe(I,N3)-NH2
  • Pmp-Tyr-Ile-Thr-Asn-Cys-Pro-Orn-phe(I125,N3)-NH2
Molecular Weight
1378.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-11-19
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Pmp-Tyr-Ile-Thr-Asn-Cys-Pro-Orn-phe(I,N3)-NH2.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-[(2R)-1-[2-[[5-amino-1-[[1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[1-(3-amino-3-oxopropyl)sulfanylcyclohexyl]acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C57H84IN15O13S2/c1-5-31(2)47(69-52(81)40(26-33-13-16-35(86-4)17-14-33)64-46(77)29-57(20-7-6-8-21-57)88-24-19-44(60)75)54(83)70-48(32(3)74)55(84)67-41(28-45(61)76)51(80)68-42(30-87)56(85)73-23-10-12-43(73)53(82)65-38(11-9-22-59)50(79)66-39(49(62)78)27-34-15-18-37(71-72-63)36(58)25-34/h13-18,25,31-32,38-43,47-48,74,87H,5-12,19-24,26-30,59H2,1-4H3,(H2,60,75)(H2,61,76)(H2,62,78)(H,64,77)(H,65,82)(H,66,79)(H,67,84)(H,68,80)(H,69,81)(H,70,83)/t31-,32+,38?,39?,40-,41-,42-,43?,47-,48-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

QCTGMXVVKPQUMV-GUHRCSLCSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N1CCCC1C(=O)NC(CCCN)C(=O)NC(CC2=CC(=C(C=C2)N=[N+]=[N-])I)C(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)OC)NC(=O)CC4(CCCCC4)SCCC(=O)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C57H84IN15O13S2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 Pharos Ligand ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1378.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
18
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
36
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
1377.48592 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1377.48592 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
449Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
88
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2450
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
7
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
3
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
0
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)

5 Information Sources

  1. Pharos
    LICENSE
    Data accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.
    https://pharos.nih.gov/about
    Pmp-Tyr-Ile-Thr-Asn-Cys-Pro-Orn-phe(I125,N3)-NH2
    https://pharos.nih.gov/ligands/TTYJCUMM1LK4
    Pmp-Tyr-Ile-Thr-Asn-Cys-Pro-Orn-phe(I,N3)-NH2
    https://pharos.nih.gov/ligands/TTYVRSU31G21
  2. PubChem
CONTENTS