4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid

C31H38ClN5O4S — CID 15940498

About 4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid

4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 15940498) has the molecular formula C31H38ClN5O4S and a molecular weight of 612.20 g/mol. Its IUPAC name is 4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid
• PubChem CID: 15940498
• Molecular Formula: C31H38ClN5O4S
• Molecular Weight: 612.20 g/mol
• Exact Mass: 611.23
• IUPAC Name: 4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid
• SMILES: Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NCc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C31H38ClN5O4S/c1-20-16-27(32)35-22(3)28(20)29(38)33-12-8-21(2)36-13-9-26(10-14-36)37(18-24-11-15-42-19-24)31(41)34-17-23-4-6-25(7-5-23)30(39)40/h4-7,11,15-16,19,21,26H,8-10,12-14,17-18H2,1-3H3,(H,33,38)(H,34,41)(H,39,40)/t21-/m1/s1
• InChIKey: WVMWTHYWUBAMRF-OAQYLSRUSA-N
• XLogP: 5.50
• TPSA: 114.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.20
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid (CID 15940498) is 4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid is Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NCc2ccc(C(=O)O)cc2)CC1.

What is the InChIKey of 4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid?

The InChIKey is WVMWTHYWUBAMRF-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H38ClN5O4S/c1-20-16-27(32)35-22(3)28(20)29(38)33-12-8-21(2)36-13-9-26(10-14-36)37(18-24-11-15-42-19-24)31(41)34-17-23-4-6-25(7-5-23)30(39)40/h4-7,11,15-16,19,21,26H,8-10,12-14,17-18H2,1-3H3,(H,33,38)(H,34,41)(H,39,40)/t21-/m1/s1.

What are the key properties of 4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid?

4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 612.20 g/mol, XLogP of 5.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 15940498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).