1-[[6-[[3-[2-chloro-3-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylic acid

C37H39ClN6O5 — CID 135146332

About 1-[[6-[[3-[2-chloro-3-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylic acid

1-[[6-[[3-[2-chloro-3-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylic acid (PubChem CID 135146332) has the molecular formula C37H39ClN6O5 and a molecular weight of 683.21 g/mol. Its IUPAC name is 1-[[6-[[3-[2-chloro-3-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[[3-[2-chloro-3-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 135146332
• Molecular Formula: C37H39ClN6O5
• Molecular Weight: 683.21 g/mol
• Exact Mass: 682.27
• IUPAC Name: 1-[[6-[[3-[2-chloro-3-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylic acid
• SMILES: Cc1c(NC(=O)c2ccc(CN3CCC(C(=O)O)CC3)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CCC(O)C3)cn2)c1Cl
• InChI: InChI=1S/C37H39ClN6O5/c1-23-28(4-2-6-30(23)41-35(46)32-10-8-24(18-39-32)20-43-15-12-26(13-16-43)37(48)49)29-5-3-7-31(34(29)38)42-36(47)33-11-9-25(19-40-33)21-44-17-14-27(45)22-44/h2-11,18-19,26-27,45H,12-17,20-22H2,1H3,(H,41,46)(H,42,47)(H,48,49)
• InChIKey: ORROHBVJAZVJKI-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 147.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.21
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[3-[2-chloro-3-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[[6-[[3-[2-chloro-3-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylic acid (CID 135146332) is 1-[[6-[[3-[2-chloro-3-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[6-[[3-[2-chloro-3-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[[6-[[3-[2-chloro-3-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylic acid is Cc1c(NC(=O)c2ccc(CN3CCC(C(=O)O)CC3)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CCC(O)C3)cn2)c1Cl.

What is the InChIKey of 1-[[6-[[3-[2-chloro-3-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylic acid?

The InChIKey is ORROHBVJAZVJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClN6O5/c1-23-28(4-2-6-30(23)41-35(46)32-10-8-24(18-39-32)20-43-15-12-26(13-16-43)37(48)49)29-5-3-7-31(34(29)38)42-36(47)33-11-9-25(19-40-33)21-44-17-14-27(45)22-44/h2-11,18-19,26-27,45H,12-17,20-22H2,1H3,(H,41,46)(H,42,47)(H,48,49).

What are the key properties of 1-[[6-[[3-[2-chloro-3-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylic acid?

1-[[6-[[3-[2-chloro-3-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 683.21 g/mol, XLogP of 5.47, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[[3-[2-chloro-3-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 135146332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).