(2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid

C36H44N4O4 — CID 11585186

IUPAC(2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(CN4CCCC4)cc3)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C36H44N4O4/c1-23-19-24(2)32(25(3)20-23)39-36(44)37-31-21-29(27-13-11-26(12-14-27)22-40-17-7-8-18-40)15-16-30(31)34(41)38-33(35(42)43)28-9-5-4-6-10-28/h11-16,19-21,28,33H,4-10,17-18,22H2,1-3H3,(H,38,41)(H,42,43)(H2,37,39,44)/t33-/m0/s1
InChIKeyCGJISBWPEXUFMK-XIFFEERXSA-N
MW596.77 g/mol
LogP7.28
Rot. Bonds9

About (2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid

(2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid (PubChem CID 11585186) has the molecular formula C36H44N4O4 and a molecular weight of 596.77 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
PubChem CID11585186
Molecular FormulaC36H44N4O4
Molecular Weight596.77 g/mol
Exact Mass596.34
IUPAC Name(2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(CN4CCCC4)cc3)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C36H44N4O4/c1-23-19-24(2)32(25(3)20-23)39-36(44)37-31-21-29(27-13-11-26(12-14-27)22-40-17-7-8-18-40)15-16-30(31)34(41)38-33(35(42)43)28-9-5-4-6-10-28/h11-16,19-21,28,33H,4-10,17-18,22H2,1-3H3,(H,38,41)(H,42,43)(H2,37,39,44)/t33-/m0/s1
InChIKeyCGJISBWPEXUFMK-XIFFEERXSA-N
XLogP7.28
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 57.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-cyclohexyl-2-[[2-[[1-hydroxy-1-(2,4,6-trimethylanilino)ethyl]amino]-4-[4-(piperidin-1-ylmethyl)phenyl]benzoyl]amino]acetic acid
CID 143228924
(2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 87833733
2-[cyclohexyl-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 69435979
(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
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
(2S)-2-[[5-chloro-2-[(2-chloro-6-methylphenyl)carbamoylamino]-4-methylbenzoyl]amino]-2-cyclohexylacetic acid
CID 143228991
lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate
CID 159733827
(2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69436385
methyl (2S)-2-cyclohexyl-2-[[2-[(2,6-dimethyl-4-prop-2-enylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]acetate
CID 91181051

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid (CID 11585186) is (2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid is Cc1cc(C)c(NC(=O)Nc2cc(-c3ccc(CN4CCCC4)cc3)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid?
The InChIKey is CGJISBWPEXUFMK-XIFFEERXSA-N. The full InChI is InChI=1S/C36H44N4O4/c1-23-19-24(2)32(25(3)20-23)39-36(44)37-31-21-29(27-13-11-26(12-14-27)22-40-17-7-8-18-40)15-16-30(31)34(41)38-33(35(42)43)28-9-5-4-6-10-28/h11-16,19-21,28,33H,4-10,17-18,22H2,1-3H3,(H,38,41)(H,42,43)(H2,37,39,44)/t33-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid has a molecular weight of 596.77 g/mol, XLogP of 7.28, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid is sourced from PubChem (CID 11585186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).