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H-Pyr-His-Trp-Ser-Tyr-Arg-Trp-Leu-Pro-Gly-NHEt

PubChem CID
101988856
Structure
H-Pyr-His-Trp-Ser-Tyr-Arg-Trp-Leu-Pro-Gly-NHEt_small.png
Molecular Formula
Molecular Weight
1339.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-12-19
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
H-Pyr-His-Trp-Ser-Tyr-Arg-Trp-Leu-Pro-Gly-NHEt.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Pyr-His-Trp-Ser-Tyr-Arg-Trp-Leu-Pro-Gly-NHEt
Sequence
XHWSYRWLPG
IUPAC
L-pyroglutamyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-L-arginyl-L-tryptophyl-L-leucyl-L-prolyl-glycine ethylamide

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-(ethylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C66H86N18O13/c1-4-70-56(88)33-74-64(96)54-16-10-24-84(54)65(97)52(25-36(2)3)82-60(92)49(27-38-30-72-44-13-7-5-11-42(38)44)79-57(89)46(15-9-23-71-66(67)68)77-59(91)48(26-37-17-19-41(86)20-18-37)78-63(95)53(34-85)83-61(93)50(28-39-31-73-45-14-8-6-12-43(39)45)80-62(94)51(29-40-32-69-35-75-40)81-58(90)47-21-22-55(87)76-47/h5-8,11-14,17-20,30-32,35-36,46-54,72-73,85-86H,4,9-10,15-16,21-29,33-34H2,1-3H3,(H,69,75)(H,70,88)(H,74,96)(H,76,87)(H,77,91)(H,78,95)(H,79,89)(H,80,94)(H,81,90)(H,82,92)(H,83,93)(H4,67,68,71)/t46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

VXBQPJUREWGUNX-AIZAZPTRSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CCNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

3.2 Molecular Formula

C66H86N18O13
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 Nikkaji Number

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
1339.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
15
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
34
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
1338.66217487 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1338.66217487 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
476Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
97
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2750
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
9
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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)

6 Information Sources

CONTENTS