(2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid

C31H35N3O4 — CID 69434491

IUPAC(2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid
SMILESCc1cccc(C)c1NC(=O)Nc1cc(-c2ccccc2)ccc1C(=O)N[C@H](C(=O)O)C1(C)CCCCC1
InChIInChI=1S/C31H35N3O4/c1-20-11-10-12-21(2)26(20)33-30(38)32-25-19-23(22-13-6-4-7-14-22)15-16-24(25)28(35)34-27(29(36)37)31(3)17-8-5-9-18-31/h4,6-7,10-16,19,27H,5,8-9,17-18H2,1-3H3,(H,34,35)(H,36,37)(H2,32,33,38)/t27-/m1/s1
InChIKeyGXQBAYWEQKCTOQ-HHHXNRCGSA-N
MW513.64 g/mol
LogP6.77
Rot. Bonds7

About (2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid

(2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid (PubChem CID 69434491) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is (2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid
PubChem CID69434491
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC Name(2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid
SMILESCc1cccc(C)c1NC(=O)Nc1cc(-c2ccccc2)ccc1C(=O)N[C@H](C(=O)O)C1(C)CCCCC1
InChIInChI=1S/C31H35N3O4/c1-20-11-10-12-21(2)26(20)33-30(38)32-25-19-23(22-13-6-4-7-14-22)15-16-24(25)28(35)34-27(29(36)37)31(3)17-8-5-9-18-31/h4,6-7,10-16,19,27H,5,8-9,17-18H2,1-3H3,(H,34,35)(H,36,37)(H2,32,33,38)/t27-/m1/s1
InChIKeyGXQBAYWEQKCTOQ-HHHXNRCGSA-N
XLogP6.77
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid with MolForge

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Related Compounds

(2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69436385
lithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide
CID 159184932
(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid
CID 57462364
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate
CID 91030745
2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid
CID 69433969
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate
CID 91559667
(2S)-2-[[3-[(2,6-dichlorophenyl)carbamoylamino]-5-pyridin-4-ylthiophene-2-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69431876
(2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 87833733
2-[1-[[4-bromo-2-[(2,6-dimethylphenyl)carbamoylamino]benzoyl]amino]cyclohexyl]acetic acid
CID 69436392
(2S)-2-[[5-benzyl-2-[(2,6-dichlorophenyl)carbamoylamino]thiophene-3-carbonyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69432448
(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid
CID 57423597
(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 69349545

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid?
The IUPAC name of (2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid (CID 69434491) is (2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid.
What is the SMILES notation for (2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid?
The canonical SMILES for (2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid is Cc1cccc(C)c1NC(=O)Nc1cc(-c2ccccc2)ccc1C(=O)N[C@H](C(=O)O)C1(C)CCCCC1.
What is the InChIKey of (2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid?
The InChIKey is GXQBAYWEQKCTOQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-20-11-10-12-21(2)26(20)33-30(38)32-25-19-23(22-13-6-4-7-14-22)15-16-24(25)28(35)34-27(29(36)37)31(3)17-8-5-9-18-31/h4,6-7,10-16,19,27H,5,8-9,17-18H2,1-3H3,(H,34,35)(H,36,37)(H2,32,33,38)/t27-/m1/s1.
What are the key properties of (2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid?
(2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid has a molecular weight of 513.64 g/mol, XLogP of 6.77, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid is sourced from PubChem (CID 69434491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).