(2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid

C32H35N3O6 — CID 11692542

IUPAC(2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccc4c(c3)OCO4)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C32H35N3O6/c1-18-13-19(2)28(20(3)14-18)35-32(39)33-25-15-22(23-10-12-26-27(16-23)41-17-40-26)9-11-24(25)30(36)34-29(31(37)38)21-7-5-4-6-8-21/h9-16,21,29H,4-8,17H2,1-3H3,(H,34,36)(H,37,38)(H2,33,35,39)/t29-/m0/s1
InChIKeyQYXHHWFPIGFUQX-LJAQVGFWSA-N
MW557.65 g/mol
LogP6.41
Rot. Bonds7

About (2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid

(2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid (PubChem CID 11692542) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is (2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid
PubChem CID11692542
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC Name(2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccc4c(c3)OCO4)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C32H35N3O6/c1-18-13-19(2)28(20(3)14-18)35-32(39)33-25-15-22(23-10-12-26-27(16-23)41-17-40-26)9-11-24(25)30(36)34-29(31(37)38)21-7-5-4-6-8-21/h9-16,21,29H,4-8,17H2,1-3H3,(H,34,36)(H,37,38)(H2,33,35,39)/t29-/m0/s1
InChIKeyQYXHHWFPIGFUQX-LJAQVGFWSA-N
XLogP6.41
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 87833733
(2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 11585186
(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 44571381
(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid
CID 57462364
(2S)-2-cyclohexyl-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]propanoic acid
CID 57423425
lithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide
CID 159184932
2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid
CID 69348202
methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate
CID 90951483
(2S)-2-cyclohexyl-2-[[2-[(2,4,6-trimethylphenyl)carbamoylamino]quinoline-3-carbonyl]amino]acetic acid
CID 57462396
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate
CID 91030745
lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate
CID 159733827
2-cyclohexyl-2-[[2-[(4-ethenyl-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetic acid;palladium;tetrakis(triphenylphosphane)
CID 173162707

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid?
The IUPAC name of (2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid (CID 11692542) is (2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid.
What is the SMILES notation for (2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid?
The canonical SMILES for (2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid is Cc1cc(C)c(NC(=O)Nc2cc(-c3ccc4c(c3)OCO4)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1.
What is the InChIKey of (2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid?
The InChIKey is QYXHHWFPIGFUQX-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-18-13-19(2)28(20(3)14-18)35-32(39)33-25-15-22(23-10-12-26-27(16-23)41-17-40-26)9-11-24(25)30(36)34-29(31(37)38)21-7-5-4-6-8-21/h9-16,21,29H,4-8,17H2,1-3H3,(H,34,36)(H,37,38)(H2,33,35,39)/t29-/m0/s1.
What are the key properties of (2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid?
(2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid has a molecular weight of 557.65 g/mol, XLogP of 6.41, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid is sourced from PubChem (CID 11692542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).