(2S,3S)-N-[2-[[(2S)-2-[[(2S)-2-(8-aminooctanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

C39H51N7O5 — CID 169158784

IUPAC(2S,3S)-N-[2-[[(2S)-2-[[(2S)-2-(8-aminooctanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESCN1C(=O)C[C@H](C(=O)NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCN)[C@H]1c1cccnc1
InChIInChI=1S/C39H51N7O5/c1-46-35(48)26-31(36(46)30-18-13-21-41-27-30)37(49)42-22-23-43-38(50)32(24-28-14-7-5-8-15-28)45-39(51)33(25-29-16-9-6-10-17-29)44-34(47)19-11-3-2-4-12-20-40/h5-10,13-18,21,27,31-33,36H,2-4,11-12,19-20,22-26,40H2,1H3,(H,42,49)(H,43,50)(H,44,47)(H,45,51)/t31-,32-,33-,36+/m0/s1
InChIKeyVZEQOSVAWLUDND-FCKLSXKDSA-N
MW697.88 g/mol
LogP2.59
Rot. Bonds20

About (2S,3S)-N-[2-[[(2S)-2-[[(2S)-2-(8-aminooctanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

(2S,3S)-N-[2-[[(2S)-2-[[(2S)-2-(8-aminooctanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (PubChem CID 169158784) has the molecular formula C39H51N7O5 and a molecular weight of 697.88 g/mol. Its IUPAC name is (2S,3S)-N-[2-[[(2S)-2-[[(2S)-2-(8-aminooctanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[2-[[(2S)-2-[[(2S)-2-(8-aminooctanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
PubChem CID169158784
Molecular FormulaC39H51N7O5
Molecular Weight697.88 g/mol
Exact Mass697.40
IUPAC Name(2S,3S)-N-[2-[[(2S)-2-[[(2S)-2-(8-aminooctanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESCN1C(=O)C[C@H](C(=O)NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCN)[C@H]1c1cccnc1
InChIInChI=1S/C39H51N7O5/c1-46-35(48)26-31(36(46)30-18-13-21-41-27-30)37(49)42-22-23-43-38(50)32(24-28-14-7-5-8-15-28)45-39(51)33(25-29-16-9-6-10-17-29)44-34(47)19-11-3-2-4-12-20-40/h5-10,13-18,21,27,31-33,36H,2-4,11-12,19-20,22-26,40H2,1H3,(H,42,49)(H,43,50)(H,44,47)(H,45,51)/t31-,32-,33-,36+/m0/s1
InChIKeyVZEQOSVAWLUDND-FCKLSXKDSA-N
XLogP2.59
TPSA175.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.88
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S)-N-[2-[[(2S)-2-[[(2S)-2-(8-aminooctanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(3-aminopropyl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 175604220
(2R,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 671219
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
(2S,3S)-1-methyl-5-oxo-N-(5-oxo-1-phenylpyrrolidin-3-yl)-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 136584260
6-amino-N-[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]hexanamide
CID 167344958
(2R,3R)-N-(4-ethyl-1,3-thiazol-2-yl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 95967290
3-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119177320
(2S,3S)-1-methyl-5-oxo-2-phenyl-N-(2-pyrrol-1-ylethyl)pyrrolidine-3-carboxamide
CID 125431962
3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate
CID 71069948
6-amino-N-[1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 3951610
N-(2-aminoethyl)-1-methyl-6-oxo-2-phenylpiperidine-3-carboxamide;hydrochloride
CID 119383801

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[2-[[(2S)-2-[[(2S)-2-(8-aminooctanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-[2-[[(2S)-2-[[(2S)-2-(8-aminooctanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (CID 169158784) is (2S,3S)-N-[2-[[(2S)-2-[[(2S)-2-(8-aminooctanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[2-[[(2S)-2-[[(2S)-2-(8-aminooctanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[2-[[(2S)-2-[[(2S)-2-(8-aminooctanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is CN1C(=O)C[C@H](C(=O)NCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCN)[C@H]1c1cccnc1.
What is the InChIKey of (2S,3S)-N-[2-[[(2S)-2-[[(2S)-2-(8-aminooctanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The InChIKey is VZEQOSVAWLUDND-FCKLSXKDSA-N. The full InChI is InChI=1S/C39H51N7O5/c1-46-35(48)26-31(36(46)30-18-13-21-41-27-30)37(49)42-22-23-43-38(50)32(24-28-14-7-5-8-15-28)45-39(51)33(25-29-16-9-6-10-17-29)44-34(47)19-11-3-2-4-12-20-40/h5-10,13-18,21,27,31-33,36H,2-4,11-12,19-20,22-26,40H2,1H3,(H,42,49)(H,43,50)(H,44,47)(H,45,51)/t31-,32-,33-,36+/m0/s1.
What are the key properties of (2S,3S)-N-[2-[[(2S)-2-[[(2S)-2-(8-aminooctanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
(2S,3S)-N-[2-[[(2S)-2-[[(2S)-2-(8-aminooctanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 697.88 g/mol, XLogP of 2.59, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[2-[[(2S)-2-[[(2S)-2-(8-aminooctanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethyl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 169158784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).