(3S)-3-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[[(2-phenylacetyl)amino]-prop-2-ynylcarbamoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid

C35H38N6O7 — CID 155547032

IUPAC(3S)-3-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[[(2-phenylacetyl)amino]-prop-2-ynylcarbamoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid
SMILESC#CCN(NC(=O)Cc1ccccc1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIInChI=1S/C35H38N6O7/c1-2-16-41(39-31(43)19-25-12-7-4-8-13-25)35(48)40-23-28(42)21-30(40)34(47)38-29(18-26-14-9-15-36-22-26)33(46)37-27(20-32(44)45)17-24-10-5-3-6-11-24/h1,3-15,22,27-30,42H,16-21,23H2,(H,37,46)(H,38,47)(H,39,43)(H,44,45)/t27-,28-,29-,30-/m0/s1
InChIKeySDFNWOQMCBATID-KRCBVYEFSA-N
MW654.72 g/mol
LogP1.08
Rot. Bonds13

About (3S)-3-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[[(2-phenylacetyl)amino]-prop-2-ynylcarbamoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid

(3S)-3-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[[(2-phenylacetyl)amino]-prop-2-ynylcarbamoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid (PubChem CID 155547032) has the molecular formula C35H38N6O7 and a molecular weight of 654.72 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[[(2-phenylacetyl)amino]-prop-2-ynylcarbamoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[[(2-phenylacetyl)amino]-prop-2-ynylcarbamoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid
PubChem CID155547032
Molecular FormulaC35H38N6O7
Molecular Weight654.72 g/mol
Exact Mass654.28
IUPAC Name(3S)-3-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[[(2-phenylacetyl)amino]-prop-2-ynylcarbamoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid
SMILESC#CCN(NC(=O)Cc1ccccc1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIInChI=1S/C35H38N6O7/c1-2-16-41(39-31(43)19-25-12-7-4-8-13-25)35(48)40-23-28(42)21-30(40)34(47)38-29(18-26-14-9-15-36-22-26)33(46)37-27(20-32(44)45)17-24-10-5-3-6-11-24/h1,3-15,22,27-30,42H,16-21,23H2,(H,37,46)(H,38,47)(H,39,43)(H,44,45)/t27-,28-,29-,30-/m0/s1
InChIKeySDFNWOQMCBATID-KRCBVYEFSA-N
XLogP1.08
TPSA181.27 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.72
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[[(2-phenylacetyl)amino]-prop-2-ynylcarbamoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid;(3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-4-ylpropanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 158437820
tert-butyl 4-[[1-(1,7-diphenylheptan-4-ylamino)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 18727502
N-[1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 78149656
(2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[2-(1,3-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 177375057
(2R)-3-phenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 103804335
methyl 4-hydroxy-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxylate
CID 112632372
(2S)-1-[3-amino-3-(2-methoxyphenyl)propanoyl]-4-hydroxy-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pyrrolidine-2-carboxamide
CID 176681520
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-pyridin-3-ylacetamide
CID 102673691
(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 69040594
4-hydroxy-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 43356906
(3S,6S)-3-carbamoyl-10-(carbamoylamino)-6-[[(2S,4R)-1-[(2S)-5-carboxy-2-[[(2R)-2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]-6-(3-pyridin-3-ylpropanoylamino)hexanoyl]amino]pentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-oxodecanoic acid
CID 163639060
(2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxamide
CID 10346757

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[[(2-phenylacetyl)amino]-prop-2-ynylcarbamoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[[(2-phenylacetyl)amino]-prop-2-ynylcarbamoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid (CID 155547032) is (3S)-3-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[[(2-phenylacetyl)amino]-prop-2-ynylcarbamoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[[(2-phenylacetyl)amino]-prop-2-ynylcarbamoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[[(2-phenylacetyl)amino]-prop-2-ynylcarbamoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid is C#CCN(NC(=O)Cc1ccccc1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@H](CC(=O)O)Cc1ccccc1.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[[(2-phenylacetyl)amino]-prop-2-ynylcarbamoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid?
The InChIKey is SDFNWOQMCBATID-KRCBVYEFSA-N. The full InChI is InChI=1S/C35H38N6O7/c1-2-16-41(39-31(43)19-25-12-7-4-8-13-25)35(48)40-23-28(42)21-30(40)34(47)38-29(18-26-14-9-15-36-22-26)33(46)37-27(20-32(44)45)17-24-10-5-3-6-11-24/h1,3-15,22,27-30,42H,16-21,23H2,(H,37,46)(H,38,47)(H,39,43)(H,44,45)/t27-,28-,29-,30-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[[(2-phenylacetyl)amino]-prop-2-ynylcarbamoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid?
(3S)-3-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[[(2-phenylacetyl)amino]-prop-2-ynylcarbamoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid has a molecular weight of 654.72 g/mol, XLogP of 1.08, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[[(2-phenylacetyl)amino]-prop-2-ynylcarbamoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 155547032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).