(2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide

C42H62N8O6 — CID 70839024

IUPAC(2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCCCCC[C@H](NC(=O)[C@@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C42H62N8O6/c1-29(43-3)37(51)47-33(41(55)49-25-15-23-35(49)39(53)45-27-31-17-9-7-10-18-31)21-13-5-6-14-22-34(48-38(52)30(2)44-4)42(56)50-26-16-24-36(50)40(54)46-28-32-19-11-8-12-20-32/h7-12,17-20,29-30,33-36,43-44H,5-6,13-16,21-28H2,1-4H3,(H,45,53)(H,46,54)(H,47,51)(H,48,52)/t29-,30+,33-,34-,35-,36-/m0/s1
InChIKeyJHXSKVPBEAKSIV-UENUQISPSA-N
MW775.01 g/mol
LogP2.13
Rot. Bonds21

About (2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide

(2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide (PubChem CID 70839024) has the molecular formula C42H62N8O6 and a molecular weight of 775.01 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide
PubChem CID70839024
Molecular FormulaC42H62N8O6
Molecular Weight775.01 g/mol
Exact Mass774.48
IUPAC Name(2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CCCCCC[C@H](NC(=O)[C@@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C42H62N8O6/c1-29(43-3)37(51)47-33(41(55)49-25-15-23-35(49)39(53)45-27-31-17-9-7-10-18-31)21-13-5-6-14-22-34(48-38(52)30(2)44-4)42(56)50-26-16-24-36(50)40(54)46-28-32-19-11-8-12-20-32/h7-12,17-20,29-30,33-36,43-44H,5-6,13-16,21-28H2,1-4H3,(H,45,53)(H,46,54)(H,47,51)(H,48,52)/t29-,30+,33-,34-,35-,36-/m0/s1
InChIKeyJHXSKVPBEAKSIV-UENUQISPSA-N
XLogP2.13
TPSA181.08 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.01
LogP ≤ 52.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(4-fluorophenyl)methyl]-1-[(2R,9S)-10-[(2S)-2-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-9-[[(1R)-1-(methylamino)ethoxy]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide
CID 53233147
(2S)-N-[(4-fluorophenyl)methyl]-1-[(2S,9S)-10-[2-[3-(4-fluorophenyl)propanoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)propanoyl]amino]-2-[[(2R)-2-methylbutanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide
CID 58384249
(2S)-N-benzhydryl-1-[(2S)-6-[[4-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamoylamino]phenyl]carbamoylamino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide
CID 122192552
(2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide
CID 122192546
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 25241662
(2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(propylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 58609618
(2S)-N-benzyl-1-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 53361810
N-benzyl-1-(2-cyclopropylpropanoyl)pyrrolidine-2-carboxamide
CID 110625860
(2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 122192538
(2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 71058269
9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate
CID 122192544
(2S)-N-benzhydryl-1-[(2S)-8-[3-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]-1H-pyrazol-5-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 157165114

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide (CID 70839024) is (2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@@H](CCCCCC[C@H](NC(=O)[C@@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide?
The InChIKey is JHXSKVPBEAKSIV-UENUQISPSA-N. The full InChI is InChI=1S/C42H62N8O6/c1-29(43-3)37(51)47-33(41(55)49-25-15-23-35(49)39(53)45-27-31-17-9-7-10-18-31)21-13-5-6-14-22-34(48-38(52)30(2)44-4)42(56)50-26-16-24-36(50)40(54)46-28-32-19-11-8-12-20-32/h7-12,17-20,29-30,33-36,43-44H,5-6,13-16,21-28H2,1-4H3,(H,45,53)(H,46,54)(H,47,51)(H,48,52)/t29-,30+,33-,34-,35-,36-/m0/s1.
What are the key properties of (2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide?
(2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide has a molecular weight of 775.01 g/mol, XLogP of 2.13, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70839024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).