(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid

C28H31N3O4S — CID 57462364

IUPAC(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid
SMILESCc1cccc(C)c1NC(=O)Nc1cc(-c2ccsc2)ccc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C28H31N3O4S/c1-17-7-6-8-18(2)24(17)31-28(35)29-23-15-20(21-13-14-36-16-21)11-12-22(23)26(32)30-25(27(33)34)19-9-4-3-5-10-19/h6-8,11-16,19,25H,3-5,9-10H2,1-2H3,(H,30,32)(H,33,34)(H2,29,31,35)/t25-/m0/s1
InChIKeyQCEPDLPZUWIGAW-VWLOTQADSA-N
MW505.64 g/mol
LogP6.44
Rot. Bonds7

About (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid

(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid (PubChem CID 57462364) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid
PubChem CID57462364
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid
SMILESCc1cccc(C)c1NC(=O)Nc1cc(-c2ccsc2)ccc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C28H31N3O4S/c1-17-7-6-8-18(2)24(17)31-28(35)29-23-15-20(21-13-14-36-16-21)11-12-22(23)26(32)30-25(27(33)34)19-9-4-3-5-10-19/h6-8,11-16,19,25H,3-5,9-10H2,1-2H3,(H,30,32)(H,33,34)(H2,29,31,35)/t25-/m0/s1
InChIKeyQCEPDLPZUWIGAW-VWLOTQADSA-N
XLogP6.44
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 56.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

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-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-(4-methoxyphenyl)benzoyl]amino]acetate
CID 91030745
(2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 87833733
(2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid
CID 11692542
(2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid
CID 143228991
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-pyridin-3-ylbenzoyl]amino]acetate
CID 91559667
(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-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69434491
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-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid (CID 57462364) is (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid is Cc1cccc(C)c1NC(=O)Nc1cc(-c2ccsc2)ccc1C(=O)N[C@H](C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid?
The InChIKey is QCEPDLPZUWIGAW-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-17-7-6-8-18(2)24(17)31-28(35)29-23-15-20(21-13-14-36-16-21)11-12-22(23)26(32)30-25(27(33)34)19-9-4-3-5-10-19/h6-8,11-16,19,25H,3-5,9-10H2,1-2H3,(H,30,32)(H,33,34)(H2,29,31,35)/t25-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid has a molecular weight of 505.64 g/mol, XLogP of 6.44, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-thiophen-3-ylbenzoyl]amino]acetic acid is sourced from PubChem (CID 57462364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).