(2S)-3-(4-formamidophenyl)-2-[[(2S)-2-[[(2S)-3-(4-phenylphenyl)-2-[[(2R)-2-(propanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]propanoic acid

C43H44N6O7S — CID 89307744

IUPAC(2S)-3-(4-formamidophenyl)-2-[[(2S)-2-[[(2S)-3-(4-phenylphenyl)-2-[[(2R)-2-(propanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]propanoic acid
SMILESCCC(=O)N[C@H](Cc1cccs1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccn1)C(=O)N[C@@H](Cc1ccc(NC=O)cc1)C(=O)O
InChIInChI=1S/C43H44N6O7S/c1-2-39(51)46-37(26-34-12-8-22-57-34)42(54)47-35(23-28-13-17-31(18-14-28)30-9-4-3-5-10-30)40(52)48-36(25-33-11-6-7-21-44-33)41(53)49-38(43(55)56)24-29-15-19-32(20-16-29)45-27-50/h3-22,27,35-38H,2,23-26H2,1H3,(H,45,50)(H,46,51)(H,47,54)(H,48,52)(H,49,53)(H,55,56)/t35-,36-,37+,38-/m0/s1
InChIKeyLHJOQYSCCVOYIM-DYLMPHRMSA-N
MW788.93 g/mol
LogP4.08
Rot. Bonds20

About (2S)-3-(4-formamidophenyl)-2-[[(2S)-2-[[(2S)-3-(4-phenylphenyl)-2-[[(2R)-2-(propanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]propanoic acid

(2S)-3-(4-formamidophenyl)-2-[[(2S)-2-[[(2S)-3-(4-phenylphenyl)-2-[[(2R)-2-(propanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]propanoic acid (PubChem CID 89307744) has the molecular formula C43H44N6O7S and a molecular weight of 788.93 g/mol. Its IUPAC name is (2S)-3-(4-formamidophenyl)-2-[[(2S)-2-[[(2S)-3-(4-phenylphenyl)-2-[[(2R)-2-(propanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-formamidophenyl)-2-[[(2S)-2-[[(2S)-3-(4-phenylphenyl)-2-[[(2R)-2-(propanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]propanoic acid
PubChem CID89307744
Molecular FormulaC43H44N6O7S
Molecular Weight788.93 g/mol
Exact Mass788.30
IUPAC Name(2S)-3-(4-formamidophenyl)-2-[[(2S)-2-[[(2S)-3-(4-phenylphenyl)-2-[[(2R)-2-(propanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]propanoic acid
SMILESCCC(=O)N[C@H](Cc1cccs1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccn1)C(=O)N[C@@H](Cc1ccc(NC=O)cc1)C(=O)O
InChIInChI=1S/C43H44N6O7S/c1-2-39(51)46-37(26-34-12-8-22-57-34)42(54)47-35(23-28-13-17-31(18-14-28)30-9-4-3-5-10-30)40(52)48-36(25-33-11-6-7-21-44-33)41(53)49-38(43(55)56)24-29-15-19-32(20-16-29)45-27-50/h3-22,27,35-38H,2,23-26H2,1H3,(H,45,50)(H,46,51)(H,47,54)(H,48,52)(H,49,53)(H,55,56)/t35-,36-,37+,38-/m0/s1
InChIKeyLHJOQYSCCVOYIM-DYLMPHRMSA-N
XLogP4.08
TPSA195.69 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.93
LogP ≤ 54.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-3-(4-formamidophenyl)-2-[[(2S)-2-[[(2S)-3-(4-phenylphenyl)-2-[[(2R)-2-(propanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-(propanoylamino)-3-pyridin-2-ylpropanoic acid
CID 141086627
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[(4-anilino-4-oxobutanoyl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 71141201
(2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoic acid
CID 68875961
(2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-3-(4-ethoxyphenyl)-2-(propanoylamino)propanamide
CID 71185871
(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175824879
N-[4-[(2S)-2-[[(2R)-2-[[(2S)-3-[4-(4-chlorophenyl)phenyl]-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]phenyl]-N'-[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]butanediamide
CID 143947248
4-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide
CID 143947067
(2S)-2-(carboxyamino)-3-pyridin-2-ylpropanoic acid
CID 90150229
(2R)-N'-[(2R)-1-[[(2S)-1-amino-3-[4-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-2-hydroxybutanediamide
CID 143947619
2-(methylamino)-N-[(2R)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-naphthalen-2-ylpropanamide
CID 140992725
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-formamidophenyl)-2-[[(2S)-2-[[(2S)-3-(4-phenylphenyl)-2-[[(2R)-2-(propanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-formamidophenyl)-2-[[(2S)-2-[[(2S)-3-(4-phenylphenyl)-2-[[(2R)-2-(propanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]propanoic acid (CID 89307744) is (2S)-3-(4-formamidophenyl)-2-[[(2S)-2-[[(2S)-3-(4-phenylphenyl)-2-[[(2R)-2-(propanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-formamidophenyl)-2-[[(2S)-2-[[(2S)-3-(4-phenylphenyl)-2-[[(2R)-2-(propanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-formamidophenyl)-2-[[(2S)-2-[[(2S)-3-(4-phenylphenyl)-2-[[(2R)-2-(propanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]propanoic acid is CCC(=O)N[C@H](Cc1cccs1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccn1)C(=O)N[C@@H](Cc1ccc(NC=O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-formamidophenyl)-2-[[(2S)-2-[[(2S)-3-(4-phenylphenyl)-2-[[(2R)-2-(propanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]propanoic acid?
The InChIKey is LHJOQYSCCVOYIM-DYLMPHRMSA-N. The full InChI is InChI=1S/C43H44N6O7S/c1-2-39(51)46-37(26-34-12-8-22-57-34)42(54)47-35(23-28-13-17-31(18-14-28)30-9-4-3-5-10-30)40(52)48-36(25-33-11-6-7-21-44-33)41(53)49-38(43(55)56)24-29-15-19-32(20-16-29)45-27-50/h3-22,27,35-38H,2,23-26H2,1H3,(H,45,50)(H,46,51)(H,47,54)(H,48,52)(H,49,53)(H,55,56)/t35-,36-,37+,38-/m0/s1.
What are the key properties of (2S)-3-(4-formamidophenyl)-2-[[(2S)-2-[[(2S)-3-(4-phenylphenyl)-2-[[(2R)-2-(propanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]propanoic acid?
(2S)-3-(4-formamidophenyl)-2-[[(2S)-2-[[(2S)-3-(4-phenylphenyl)-2-[[(2R)-2-(propanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]propanoic acid has a molecular weight of 788.93 g/mol, XLogP of 4.08, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-formamidophenyl)-2-[[(2S)-2-[[(2S)-3-(4-phenylphenyl)-2-[[(2R)-2-(propanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 89307744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).