2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrrol-1-yl]phenyl]propanoic acid

C28H34N4O3 — CID 24874981

IUPAC2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrrol-1-yl]phenyl]propanoic acid
SMILESCc1ccnc(NCc2ccn(-c3ccc(CC(NC(=O)C4(C)CCCCC4)C(=O)O)cc3)c2)c1
InChIInChI=1S/C28H34N4O3/c1-20-10-14-29-25(16-20)30-18-22-11-15-32(19-22)23-8-6-21(7-9-23)17-24(26(33)34)31-27(35)28(2)12-4-3-5-13-28/h6-11,14-16,19,24H,3-5,12-13,17-18H2,1-2H3,(H,29,30)(H,31,35)(H,33,34)
InChIKeyCYKKKUOHKZGCLP-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.88
Rot. Bonds9

About 2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrrol-1-yl]phenyl]propanoic acid

2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrrol-1-yl]phenyl]propanoic acid (PubChem CID 24874981) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrrol-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrrol-1-yl]phenyl]propanoic acid
PubChem CID24874981
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrrol-1-yl]phenyl]propanoic acid
SMILESCc1ccnc(NCc2ccn(-c3ccc(CC(NC(=O)C4(C)CCCCC4)C(=O)O)cc3)c2)c1
InChIInChI=1S/C28H34N4O3/c1-20-10-14-29-25(16-20)30-18-22-11-15-32(19-22)23-8-6-21(7-9-23)17-24(26(33)34)31-27(35)28(2)12-4-3-5-13-28/h6-11,14-16,19,24H,3-5,12-13,17-18H2,1-2H3,(H,29,30)(H,31,35)(H,33,34)
InChIKeyCYKKKUOHKZGCLP-UHFFFAOYSA-N
XLogP4.88
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid
CID 69009835
2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid
CID 69008797
3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]-1,2-oxazol-5-yl]phenyl]propanoic acid
CID 143577922
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid
CID 24874985
3-[4-[4-[(1H-imidazol-2-ylamino)methyl]pyrazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 24874937
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid
CID 68948975
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,2-oxazol-3-yl]phenyl]propanoic acid
CID 68948082
4-methyl-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 63121370
(2S)-2-benzamido-3-[4-[3-[(4-methyl-2-pyridinyl)amino]propylperoxy]phenyl]propanoic acid
CID 102086422
2-[(4-cyano-2-ethyl-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]propanoic acid
CID 68953320
2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid
CID 69008455
N-[[4-(chloromethyl)phenyl]methyl]-4-methylpyridin-2-amine
CID 107233111

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrrol-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrrol-1-yl]phenyl]propanoic acid (CID 24874981) is 2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrrol-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrrol-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrrol-1-yl]phenyl]propanoic acid is Cc1ccnc(NCc2ccn(-c3ccc(CC(NC(=O)C4(C)CCCCC4)C(=O)O)cc3)c2)c1.
What is the InChIKey of 2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrrol-1-yl]phenyl]propanoic acid?
The InChIKey is CYKKKUOHKZGCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-20-10-14-29-25(16-20)30-18-22-11-15-32(19-22)23-8-6-21(7-9-23)17-24(26(33)34)31-27(35)28(2)12-4-3-5-13-28/h6-11,14-16,19,24H,3-5,12-13,17-18H2,1-2H3,(H,29,30)(H,31,35)(H,33,34).
What are the key properties of 2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrrol-1-yl]phenyl]propanoic acid?
2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrrol-1-yl]phenyl]propanoic acid has a molecular weight of 474.61 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-[3-[[(4-methyl-2-pyridinyl)amino]methyl]pyrrol-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 24874981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).