methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate

C32H37N3O5 — CID 91030745

IUPACmethyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)cc2)cc1NC(=O)Nc1c(C)cccc1C)C1CCCCC1
InChIInChI=1S/C32H37N3O5/c1-20-9-8-10-21(2)28(20)35-32(38)33-27-19-24(22-13-16-25(39-3)17-14-22)15-18-26(27)30(36)34-29(31(37)40-4)23-11-6-5-7-12-23/h8-10,13-19,23,29H,5-7,11-12H2,1-4H3,(H,34,36)(H2,33,35,38)/t29-/m0/s1
InChIKeyXRNGOJIKYUSEJZ-LJAQVGFWSA-N
MW543.66 g/mol
LogP6.47
Rot. Bonds8

About methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate

methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate (PubChem CID 91030745) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate
PubChem CID91030745
Molecular FormulaC32H37N3O5
Molecular Weight543.66 g/mol
Exact Mass543.27
IUPAC Namemethyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)cc2)cc1NC(=O)Nc1c(C)cccc1C)C1CCCCC1
InChIInChI=1S/C32H37N3O5/c1-20-9-8-10-21(2)28(20)35-32(38)33-27-19-24(22-13-16-25(39-3)17-14-22)15-18-26(27)30(36)34-29(31(37)40-4)23-11-6-5-7-12-23/h8-10,13-19,23,29H,5-7,11-12H2,1-4H3,(H,34,36)(H2,33,35,38)/t29-/m0/s1
InChIKeyXRNGOJIKYUSEJZ-LJAQVGFWSA-N
XLogP6.47
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate with MolForge

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Related Compounds

methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate
CID 91559667
(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid
CID 57462364
methyl (2S)-2-cyclopentyl-2-[[4-fluoro-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetate
CID 90951483
methyl (2S)-2-[[2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-2-cyclohexylacetate
CID 91354245
lithium;(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetic acid;hydroxide
CID 159184932
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-prop-2-enylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetate
CID 91181051
(2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 87833733
methyl (2S)-2-cyclohexyl-2-[[2-(4-methoxyphenyl)-4-[(2,4,6-trimethylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]acetate
CID 154433932
methyl 2-(oxan-4-yl)-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetate
CID 57423544
2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid
CID 69348202
(2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69436385
(2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid
CID 11692542

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate?
The IUPAC name of methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate (CID 91030745) is methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate is COC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)cc2)cc1NC(=O)Nc1c(C)cccc1C)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate?
The InChIKey is XRNGOJIKYUSEJZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-20-9-8-10-21(2)28(20)35-32(38)33-27-19-24(22-13-16-25(39-3)17-14-22)15-18-26(27)30(36)34-29(31(37)40-4)23-11-6-5-7-12-23/h8-10,13-19,23,29H,5-7,11-12H2,1-4H3,(H,34,36)(H2,33,35,38)/t29-/m0/s1.
What are the key properties of methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate?
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate has a molecular weight of 543.66 g/mol, XLogP of 6.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate is sourced from PubChem (CID 91030745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).