(2S)-1-[[6-[[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid

C35H36ClN5O6 — CID 135146329

About (2S)-1-[[6-[[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[6-[[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 135146329) has the molecular formula C35H36ClN5O6 and a molecular weight of 658.16 g/mol. Its IUPAC name is (2S)-1-[[6-[[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[6-[[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 135146329
• Molecular Formula: C35H36ClN5O6
• Molecular Weight: 658.16 g/mol
• Exact Mass: 657.24
• IUPAC Name: (2S)-1-[[6-[[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
• SMILES: COC(OC)c1ccc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4ccc(CN5CCCC[C@H]5C(=O)O)cn4)c3C)c2Cl)nc1
• InChI: InChI=1S/C35H36ClN5O6/c1-21-24(25-9-7-11-27(31(25)36)40-33(43)29-16-14-23(19-38-29)35(46-2)47-3)8-6-10-26(21)39-32(42)28-15-13-22(18-37-28)20-41-17-5-4-12-30(41)34(44)45/h6-11,13-16,18-19,30,35H,4-5,12,17,20H2,1-3H3,(H,39,42)(H,40,43)(H,44,45)/t30-/m0/s1
• InChIKey: OLZKREVTWBSNRB-PMERELPUSA-N
• XLogP: 6.34
• TPSA: 142.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.16
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[6-[[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 135146329) is (2S)-1-[[6-[[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[6-[[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[6-[[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid is COC(OC)c1ccc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4ccc(CN5CCCC[C@H]5C(=O)O)cn4)c3C)c2Cl)nc1.

What is the InChIKey of (2S)-1-[[6-[[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is OLZKREVTWBSNRB-PMERELPUSA-N. The full InChI is InChI=1S/C35H36ClN5O6/c1-21-24(25-9-7-11-27(31(25)36)40-33(43)29-16-14-23(19-38-29)35(46-2)47-3)8-6-10-26(21)39-32(42)28-15-13-22(18-37-28)20-41-17-5-4-12-30(41)34(44)45/h6-11,13-16,18-19,30,35H,4-5,12,17,20H2,1-3H3,(H,39,42)(H,40,43)(H,44,45)/t30-/m0/s1.

What are the key properties of (2S)-1-[[6-[[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[6-[[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 658.16 g/mol, XLogP of 6.34, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[6-[[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 135146329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).