3-[[3-[4-(azepan-1-yl)-3-(methoxycarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid

C37H40N4O5 — CID 23989561

IUPAC3-[[3-[4-(azepan-1-yl)-3-(methoxycarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid
SMILESCOC(=O)Nc1cc(-c2cccc(CN(C(=O)c3cccnc3)C(CC(=O)O)c3ccc(C)cc3)c2)ccc1N1CCCCCC1
InChIInChI=1S/C37H40N4O5/c1-26-12-14-28(15-13-26)34(23-35(42)43)41(36(44)31-11-8-18-38-24-31)25-27-9-7-10-29(21-27)30-16-17-33(32(22-30)39-37(45)46-2)40-19-5-3-4-6-20-40/h7-18,21-22,24,34H,3-6,19-20,23,25H2,1-2H3,(H,39,45)(H,42,43)
InChIKeyCOMQLQUDVQEQPJ-UHFFFAOYSA-N
MW620.75 g/mol
LogP7.47
Rot. Bonds10

About 3-[[3-[4-(azepan-1-yl)-3-(methoxycarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid

3-[[3-[4-(azepan-1-yl)-3-(methoxycarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 23989561) has the molecular formula C37H40N4O5 and a molecular weight of 620.75 g/mol. Its IUPAC name is 3-[[3-[4-(azepan-1-yl)-3-(methoxycarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[3-[4-(azepan-1-yl)-3-(methoxycarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid
PubChem CID23989561
Molecular FormulaC37H40N4O5
Molecular Weight620.75 g/mol
Exact Mass620.30
IUPAC Name3-[[3-[4-(azepan-1-yl)-3-(methoxycarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid
SMILESCOC(=O)Nc1cc(-c2cccc(CN(C(=O)c3cccnc3)C(CC(=O)O)c3ccc(C)cc3)c2)ccc1N1CCCCCC1
InChIInChI=1S/C37H40N4O5/c1-26-12-14-28(15-13-26)34(23-35(42)43)41(36(44)31-11-8-18-38-24-31)25-27-9-7-10-29(21-27)30-16-17-33(32(22-30)39-37(45)46-2)40-19-5-3-4-6-20-40/h7-18,21-22,24,34H,3-6,19-20,23,25H2,1-2H3,(H,39,45)(H,42,43)
InChIKeyCOMQLQUDVQEQPJ-UHFFFAOYSA-N
XLogP7.47
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid
CID 23911605
N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]pyridine-3-carboxamide
CID 23795021
3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
CID 23851125
3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
CID 23906318
3-(4-methylphenyl)-3-[[3-[(3-methylphenyl)carbamoylamino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
CID 23961988
3-[[4-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-3-(pyridine-3-carbonylamino)benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23763349
3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23912976
N-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide
CID 23828203
N-(3-aminopropyl)-N-[[3-[4-(4-methylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)phenyl]phenyl]methyl]morpholine-4-carboxamide
CID 23736360
3-[(4-methylphenyl)sulfonylamino]-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 4170888
4-piperidin-1-yl-3-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]benzamide
CID 55910186
methyl N-[5-[3-[[(4-aminocyclohexyl)-(thiophene-2-carbonyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]carbamate
CID 23826029

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(azepan-1-yl)-3-(methoxycarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[[3-[4-(azepan-1-yl)-3-(methoxycarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid (CID 23989561) is 3-[[3-[4-(azepan-1-yl)-3-(methoxycarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[3-[4-(azepan-1-yl)-3-(methoxycarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[3-[4-(azepan-1-yl)-3-(methoxycarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid is COC(=O)Nc1cc(-c2cccc(CN(C(=O)c3cccnc3)C(CC(=O)O)c3ccc(C)cc3)c2)ccc1N1CCCCCC1.
What is the InChIKey of 3-[[3-[4-(azepan-1-yl)-3-(methoxycarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is COMQLQUDVQEQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O5/c1-26-12-14-28(15-13-26)34(23-35(42)43)41(36(44)31-11-8-18-38-24-31)25-27-9-7-10-29(21-27)30-16-17-33(32(22-30)39-37(45)46-2)40-19-5-3-4-6-20-40/h7-18,21-22,24,34H,3-6,19-20,23,25H2,1-2H3,(H,39,45)(H,42,43).
What are the key properties of 3-[[3-[4-(azepan-1-yl)-3-(methoxycarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid?
3-[[3-[4-(azepan-1-yl)-3-(methoxycarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 620.75 g/mol, XLogP of 7.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(azepan-1-yl)-3-(methoxycarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 23989561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).