trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid

C30H36N2O6 — CID 51622080

IUPACtrans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(-c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c(C)c2)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C30H36N2O6/c1-17-15-19(11-13-25(17)31-27(33)21-7-3-5-9-23(21)29(35)36)20-12-14-26(18(2)16-20)32-28(34)22-8-4-6-10-24(22)30(37)38/h11-16,21-24H,3-10H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/t21-,22+,23-,24-/m0/s1
InChIKeyHRFCWQXRUTXTQE-KIHHCIJBSA-N
MW520.63 g/mol
LogP5.63
Rot. Bonds7

About trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 51622080) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID51622080
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Nametrans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(-c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c(C)c2)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C30H36N2O6/c1-17-15-19(11-13-25(17)31-27(33)21-7-3-5-9-23(21)29(35)36)20-12-14-26(18(2)16-20)32-28(34)22-8-4-6-10-24(22)30(37)38/h11-16,21-24H,3-10H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/t21-,22+,23-,24-/m0/s1
InChIKeyHRFCWQXRUTXTQE-KIHHCIJBSA-N
XLogP5.63
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-hydroxy-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 22688939
3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid
CID 874638
2-[(2,5-difluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 103584586
trans-(1S,2S)-2-[[3-methyl-4-[(2-phenylacetyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1314073
trans-(1R,2R)-2-[(4-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7472991
2-[(2-methyl-5-nitrophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977998
cis-(1S,2R)-2-[(2,4-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93344028
2-[(2-tert-butylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 22688945
(1S)-2-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 46738361
cis-(1R,2S)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1229830
2-[[2-methyl-4-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975715
2-[(4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 113360982

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 51622080) is trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1cc(-c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c(C)c2)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is HRFCWQXRUTXTQE-KIHHCIJBSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-17-15-19(11-13-25(17)31-27(33)21-7-3-5-9-23(21)29(35)36)20-12-14-26(18(2)16-20)32-28(34)22-8-4-6-10-24(22)30(37)38/h11-16,21-24H,3-10H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38)/t21-,22+,23-,24-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 520.63 g/mol, XLogP of 5.63, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[4-[4-[[(1R,2S)-2-carboxycyclohexanecarbonyl]amino]-3-methylphenyl]-2-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 51622080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).