(2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid

C36H36N2O4S — CID 59902429

IUPAC(2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(NC(=O)[C@@H](S)Cc2ccc(-c3ccccc3)cc2)CCCC1
InChIInChI=1S/C36H36N2O4S/c39-33(32(43)24-26-15-19-30(20-16-26)28-11-5-2-6-12-28)38-36(21-7-8-22-36)35(42)37-31(34(40)41)23-25-13-17-29(18-14-25)27-9-3-1-4-10-27/h1-6,9-20,31-32,43H,7-8,21-24H2,(H,37,42)(H,38,39)(H,40,41)/t31-,32-/m0/s1
InChIKeyWKTPXXPESOEFQU-ACHIHNKUSA-N
MW592.76 g/mol
LogP6.10
Rot. Bonds11

About (2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid

(2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid (PubChem CID 59902429) has the molecular formula C36H36N2O4S and a molecular weight of 592.76 g/mol. Its IUPAC name is (2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
PubChem CID59902429
Molecular FormulaC36H36N2O4S
Molecular Weight592.76 g/mol
Exact Mass592.24
IUPAC Name(2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(NC(=O)[C@@H](S)Cc2ccc(-c3ccccc3)cc2)CCCC1
InChIInChI=1S/C36H36N2O4S/c39-33(32(43)24-26-15-19-30(20-16-26)28-11-5-2-6-12-28)38-36(21-7-8-22-36)35(42)37-31(34(40)41)23-25-13-17-29(18-14-25)27-9-3-1-4-10-27/h1-6,9-20,31-32,43H,7-8,21-24H2,(H,37,42)(H,38,39)(H,40,41)/t31-,32-/m0/s1
InChIKeyWKTPXXPESOEFQU-ACHIHNKUSA-N
XLogP6.10
TPSA95.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.76
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-cyclohexylphenyl)-2-[[1-[(3-phenyl-2-sulfanylpropanoyl)amino]cyclopentanecarbonyl]amino]propanoic acid
CID 22997566
2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-(6-phenyl-3-pyridinyl)propanoic acid
CID 23438950
3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902409
(2S)-2-[[1-[[(2S,3S)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 59902410
(2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 59902450
2-[[1-[(3-methyl-2-sulfanylbutanoyl)amino]cyclopentanecarbonyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 22997568
(2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 10278439
(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869046
(2S)-2-[[4-[[(2S)-2-aminopropanoyl]amino]oxane-4-carbonyl]amino]-3-phenylpropanoic acid
CID 101394377
4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid
CID 22143911
(2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 25033280
3-[6-(furan-2-yl)-3-pyridinyl]-2-[[1-(2-sulfanylhexanoylamino)cyclopentanecarbonyl]amino]propanoic acid
CID 23438963

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid (CID 59902429) is (2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid is O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(NC(=O)[C@@H](S)Cc2ccc(-c3ccccc3)cc2)CCCC1.
What is the InChIKey of (2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid?
The InChIKey is WKTPXXPESOEFQU-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H36N2O4S/c39-33(32(43)24-26-15-19-30(20-16-26)28-11-5-2-6-12-28)38-36(21-7-8-22-36)35(42)37-31(34(40)41)23-25-13-17-29(18-14-25)27-9-3-1-4-10-27/h1-6,9-20,31-32,43H,7-8,21-24H2,(H,37,42)(H,38,39)(H,40,41)/t31-,32-/m0/s1.
What are the key properties of (2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid?
(2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 592.76 g/mol, XLogP of 6.10, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 59902429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).