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

C36H44N4O4 — CID 69435979

IUPAC2-[cyclohexyl-[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(CC(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C36H44N4O4/c1-24-19-25(2)34(26(3)20-24)38-36(44)37-32-21-29(28-13-11-27(12-14-28)22-39-17-7-8-18-39)15-16-31(32)35(43)40(23-33(41)42)30-9-5-4-6-10-30/h11-16,19-21,30H,4-10,17-18,22-23H2,1-3H3,(H,41,42)(H2,37,38,44)
InChIKeyXHWFXRVCJBQHTC-UHFFFAOYSA-N
MW596.77 g/mol
LogP7.38
Rot. Bonds9

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

2-[cyclohexyl-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid (PubChem CID 69435979) has the molecular formula C36H44N4O4 and a molecular weight of 596.77 g/mol. Its IUPAC name is 2-[cyclohexyl-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclohexyl-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
PubChem CID69435979
Molecular FormulaC36H44N4O4
Molecular Weight596.77 g/mol
Exact Mass596.34
IUPAC Name2-[cyclohexyl-[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(CC(=O)O)C2CCCCC2)c(C)c1
InChIInChI=1S/C36H44N4O4/c1-24-19-25(2)34(26(3)20-24)38-36(44)37-32-21-29(28-13-11-27(12-14-28)22-39-17-7-8-18-39)15-16-31(32)35(43)40(23-33(41)42)30-9-5-4-6-10-30/h11-16,19-21,30H,4-10,17-18,22-23H2,1-3H3,(H,41,42)(H2,37,38,44)
InChIKeyXHWFXRVCJBQHTC-UHFFFAOYSA-N
XLogP7.38
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclohexyl-[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]acetic acid
CID 69433969
(2S)-2-cyclohexyl-2-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 11585186
2-[cyclohexyl-[5-phenyl-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]acetic acid
CID 69435486
[cyclohexyl-[4-(3,5-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino] acetate
CID 87832368
(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
2-[cyclohexyl-[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 69434457
1-benzyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 45013570
(2S)-2-cyclohexyl-2-[[4-(4-formylphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid
CID 87833733
2-[[2-hydroxy-5-(piperidin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid
CID 58508690
2-[5-[4-(piperidin-1-ylmethyl)phenyl]tetrazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3280448
(2S)-2-[[4-(1,3-benzodioxol-5-yl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-2-cyclohexylacetic acid
CID 11692542
(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

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[cyclohexyl-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid (CID 69435979) is 2-[cyclohexyl-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclohexyl-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[cyclohexyl-[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(CC(=O)O)C2CCCCC2)c(C)c1.
What is the InChIKey of 2-[cyclohexyl-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid?
The InChIKey is XHWFXRVCJBQHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O4/c1-24-19-25(2)34(26(3)20-24)38-36(44)37-32-21-29(28-13-11-27(12-14-28)22-39-17-7-8-18-39)15-16-31(32)35(43)40(23-33(41)42)30-9-5-4-6-10-30/h11-16,19-21,30H,4-10,17-18,22-23H2,1-3H3,(H,41,42)(H2,37,38,44).
What are the key properties of 2-[cyclohexyl-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid?
2-[cyclohexyl-[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 7.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]acetic acid is sourced from PubChem (CID 69435979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).