3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid

C38H40N4O4 — CID 23851125

IUPAC3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(-c2ccc(N3CCC(Cc4ccccc4)CC3)c(NC(=O)C3CC3)c2)c1)C(=O)c1cccnc1
InChIInChI=1S/C38H40N4O4/c43-36(44)17-21-42(38(46)33-10-5-18-39-25-33)26-29-8-4-9-31(23-29)32-13-14-35(34(24-32)40-37(45)30-11-12-30)41-19-15-28(16-20-41)22-27-6-2-1-3-7-27/h1-10,13-14,18,23-25,28,30H,11-12,15-17,19-22,26H2,(H,40,45)(H,43,44)
InChIKeyWTAAVUBCBCSHTN-UHFFFAOYSA-N
MW616.76 g/mol
LogP6.67
Rot. Bonds12

About 3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid

3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid (PubChem CID 23851125) has the molecular formula C38H40N4O4 and a molecular weight of 616.76 g/mol. Its IUPAC name is 3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
PubChem CID23851125
Molecular FormulaC38H40N4O4
Molecular Weight616.76 g/mol
Exact Mass616.30
IUPAC Name3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(-c2ccc(N3CCC(Cc4ccccc4)CC3)c(NC(=O)C3CC3)c2)c1)C(=O)c1cccnc1
InChIInChI=1S/C38H40N4O4/c43-36(44)17-21-42(38(46)33-10-5-18-39-25-33)26-29-8-4-9-31(23-29)32-13-14-35(34(24-32)40-37(45)30-11-12-30)41-19-15-28(16-20-41)22-27-6-2-1-3-7-27/h1-10,13-14,18,23-25,28,30H,11-12,15-17,19-22,26H2,(H,40,45)(H,43,44)
InChIKeyWTAAVUBCBCSHTN-UHFFFAOYSA-N
XLogP6.67
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-[3-(cyclobutanecarbonylamino)-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid
CID 23906318
3-[[3-[3-amino-4-(4-benzylpiperidin-1-yl)phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23761663
3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23821900
N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-pyrrolidin-1-ylphenyl]phenyl]methyl]pyridine-3-carboxamide
CID 23795021
3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-pyridin-3-ylpropanoic acid
CID 23911605
3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23877915
3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23932488
3-[[3-[4-(azepan-1-yl)-3-(methoxycarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]-3-(4-methylphenyl)propanoic acid
CID 23989561
N-(3-aminopropyl)-N-[[3-[3-amino-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 23818663
methyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate
CID 23853434
3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-[4-morpholin-4-yl-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
CID 23857058
N-(3-aminopropyl)-N-[[3-[4-(4-methylpiperazin-1-yl)-3-(pyridine-3-carbonylamino)phenyl]phenyl]methyl]morpholine-4-carboxamide
CID 23736360

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid (CID 23851125) is 3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid is O=C(O)CCN(Cc1cccc(-c2ccc(N3CCC(Cc4ccccc4)CC3)c(NC(=O)C3CC3)c2)c1)C(=O)c1cccnc1.
What is the InChIKey of 3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid?
The InChIKey is WTAAVUBCBCSHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O4/c43-36(44)17-21-42(38(46)33-10-5-18-39-25-33)26-29-8-4-9-31(23-29)32-13-14-35(34(24-32)40-37(45)30-11-12-30)41-19-15-28(16-20-41)22-27-6-2-1-3-7-27/h1-10,13-14,18,23-25,28,30H,11-12,15-17,19-22,26H2,(H,40,45)(H,43,44).
What are the key properties of 3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid?
3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid has a molecular weight of 616.76 g/mol, XLogP of 6.67, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(4-benzylpiperidin-1-yl)-3-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-(pyridine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 23851125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).