4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-phenylpyridine-2-carbonyl]amino]benzoic acid

C29H32N4O5 — CID 118007716

IUPAC4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-phenylpyridine-2-carbonyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)NC1CCN(c2cnc(C(=O)Nc3ccc(C(=O)O)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C29H32N4O5/c1-29(2,3)38-28(37)32-22-13-15-33(16-14-22)23-17-24(19-7-5-4-6-8-19)25(30-18-23)26(34)31-21-11-9-20(10-12-21)27(35)36/h4-12,17-18,22H,13-16H2,1-3H3,(H,31,34)(H,32,37)(H,35,36)
InChIKeyUCYPYFSEFVOUKM-UHFFFAOYSA-N
MW516.60 g/mol
LogP5.19
Rot. Bonds6

About 4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-phenylpyridine-2-carbonyl]amino]benzoic acid

4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-phenylpyridine-2-carbonyl]amino]benzoic acid (PubChem CID 118007716) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-phenylpyridine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-phenylpyridine-2-carbonyl]amino]benzoic acid
PubChem CID118007716
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Name4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-phenylpyridine-2-carbonyl]amino]benzoic acid
SMILESCC(C)(C)OC(=O)NC1CCN(c2cnc(C(=O)Nc3ccc(C(=O)O)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C29H32N4O5/c1-29(2,3)38-28(37)32-22-13-15-33(16-14-22)23-17-24(19-7-5-4-6-8-19)25(30-18-23)26(34)31-21-11-9-20(10-12-21)27(35)36/h4-12,17-18,22H,13-16H2,1-3H3,(H,31,34)(H,32,37)(H,35,36)
InChIKeyUCYPYFSEFVOUKM-UHFFFAOYSA-N
XLogP5.19
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-phenylpyridine-2-carbonyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-phenylpyridine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-phenylpyridine-2-carbonyl]amino]benzoic acid (CID 118007716) is 4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-phenylpyridine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-phenylpyridine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-phenylpyridine-2-carbonyl]amino]benzoic acid is CC(C)(C)OC(=O)NC1CCN(c2cnc(C(=O)Nc3ccc(C(=O)O)cc3)c(-c3ccccc3)c2)CC1.
What is the InChIKey of 4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-phenylpyridine-2-carbonyl]amino]benzoic acid?
The InChIKey is UCYPYFSEFVOUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-29(2,3)38-28(37)32-22-13-15-33(16-14-22)23-17-24(19-7-5-4-6-8-19)25(30-18-23)26(34)31-21-11-9-20(10-12-21)27(35)36/h4-12,17-18,22H,13-16H2,1-3H3,(H,31,34)(H,32,37)(H,35,36).
What are the key properties of 4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-phenylpyridine-2-carbonyl]amino]benzoic acid?
4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-phenylpyridine-2-carbonyl]amino]benzoic acid has a molecular weight of 516.60 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-phenylpyridine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118007716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).