5-[[(1S,3R)-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]cyclopentyl]amino]-5-oxo-3-phenylpentanoic acid

C31H34N4O5 — CID 142134586

IUPAC5-[[(1S,3R)-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]cyclopentyl]amino]-5-oxo-3-phenylpentanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(NC(=O)[C@@H]2CC[C@H](NC(=O)CC(CC(=O)O)c3ccccc3)C2)cc1
InChIInChI=1S/C31H34N4O5/c1-20-7-5-6-10-27(20)35-31(40)34-25-15-13-24(14-16-25)33-30(39)22-11-12-26(17-22)32-28(36)18-23(19-29(37)38)21-8-3-2-4-9-21/h2-10,13-16,22-23,26H,11-12,17-19H2,1H3,(H,32,36)(H,33,39)(H,37,38)(H2,34,35,40)/t22-,23?,26+/m1/s1
InChIKeyOKCUDAAKAGYVDX-SATOSQONSA-N
MW542.64 g/mol
LogP5.51
Rot. Bonds10

About 5-[[(1S,3R)-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]cyclopentyl]amino]-5-oxo-3-phenylpentanoic acid

5-[[(1S,3R)-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]cyclopentyl]amino]-5-oxo-3-phenylpentanoic acid (PubChem CID 142134586) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is 5-[[(1S,3R)-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]cyclopentyl]amino]-5-oxo-3-phenylpentanoic acid.

Molecular Properties

Compound Name5-[[(1S,3R)-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]cyclopentyl]amino]-5-oxo-3-phenylpentanoic acid
PubChem CID142134586
Molecular FormulaC31H34N4O5
Molecular Weight542.64 g/mol
Exact Mass542.25
IUPAC Name5-[[(1S,3R)-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]cyclopentyl]amino]-5-oxo-3-phenylpentanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(NC(=O)[C@@H]2CC[C@H](NC(=O)CC(CC(=O)O)c3ccccc3)C2)cc1
InChIInChI=1S/C31H34N4O5/c1-20-7-5-6-10-27(20)35-31(40)34-25-15-13-24(14-16-25)33-30(39)22-11-12-26(17-22)32-28(36)18-23(19-29(37)38)21-8-3-2-4-9-21/h2-10,13-16,22-23,26H,11-12,17-19H2,1H3,(H,32,36)(H,33,39)(H,37,38)(H2,34,35,40)/t22-,23?,26+/m1/s1
InChIKeyOKCUDAAKAGYVDX-SATOSQONSA-N
XLogP5.51
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-N-[4-[(2-methylphenyl)carbamoylamino]phenyl]cyclopentane-1-carboxamide
CID 70107812
5-[(4-hydroxycyclohexyl)amino]-5-oxo-3-phenylpentanoic acid
CID 102551934
ethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 157330318
3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid
CID 20616301
(3S)-N-(2-methylphenyl)-5-oxo-3-phenylhexanamide
CID 7026735
cis-(1S,3R)-3-[(2-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 91900837
4-(3-phenylpentanoylamino)cyclohexane-1-carboxylic acid
CID 119229843
5-anilino-5-oxo-3-phenylpentanoic acid
CID 2812279
(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 54561249
N-[4-[[(3S)-3-phenylbutanoyl]amino]phenyl]cyclopropanecarboxamide
CID 40790954
N-[3-(3,3-diphenylpropylcarbamoylamino)-4-methylphenyl]cyclopropanecarboxamide
CID 55742072
N-[3-[(3-amino-3-phenylpropanoyl)amino]-4-methylphenyl]cyclopropanecarboxamide
CID 119949945

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,3R)-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]cyclopentyl]amino]-5-oxo-3-phenylpentanoic acid?
The IUPAC name of 5-[[(1S,3R)-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]cyclopentyl]amino]-5-oxo-3-phenylpentanoic acid (CID 142134586) is 5-[[(1S,3R)-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]cyclopentyl]amino]-5-oxo-3-phenylpentanoic acid.
What is the SMILES notation for 5-[[(1S,3R)-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]cyclopentyl]amino]-5-oxo-3-phenylpentanoic acid?
The canonical SMILES for 5-[[(1S,3R)-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]cyclopentyl]amino]-5-oxo-3-phenylpentanoic acid is Cc1ccccc1NC(=O)Nc1ccc(NC(=O)[C@@H]2CC[C@H](NC(=O)CC(CC(=O)O)c3ccccc3)C2)cc1.
What is the InChIKey of 5-[[(1S,3R)-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]cyclopentyl]amino]-5-oxo-3-phenylpentanoic acid?
The InChIKey is OKCUDAAKAGYVDX-SATOSQONSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-20-7-5-6-10-27(20)35-31(40)34-25-15-13-24(14-16-25)33-30(39)22-11-12-26(17-22)32-28(36)18-23(19-29(37)38)21-8-3-2-4-9-21/h2-10,13-16,22-23,26H,11-12,17-19H2,1H3,(H,32,36)(H,33,39)(H,37,38)(H2,34,35,40)/t22-,23?,26+/m1/s1.
What are the key properties of 5-[[(1S,3R)-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]cyclopentyl]amino]-5-oxo-3-phenylpentanoic acid?
5-[[(1S,3R)-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]cyclopentyl]amino]-5-oxo-3-phenylpentanoic acid has a molecular weight of 542.64 g/mol, XLogP of 5.51, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,3R)-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]cyclopentyl]amino]-5-oxo-3-phenylpentanoic acid is sourced from PubChem (CID 142134586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).