(3S)-4-[[6-[(2-chloro-3-phenylbenzoyl)amino]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C30H26ClN5O5 — CID 175608193

About (3S)-4-[[6-[(2-chloro-3-phenylbenzoyl)amino]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

(3S)-4-[[6-[(2-chloro-3-phenylbenzoyl)amino]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 175608193) has the molecular formula C30H26ClN5O5 and a molecular weight of 572.02 g/mol. Its IUPAC name is (3S)-4-[[6-[(2-chloro-3-phenylbenzoyl)amino]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[6-[(2-chloro-3-phenylbenzoyl)amino]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 175608193
• Molecular Formula: C30H26ClN5O5
• Molecular Weight: 572.02 g/mol
• Exact Mass: 571.16
• IUPAC Name: (3S)-4-[[6-[(2-chloro-3-phenylbenzoyl)amino]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• SMILES: N#Cc1cncc(COc2nc(NC(=O)c3cccc(-c4ccccc4)c3Cl)ccc2CNC[C@@H](O)CC(=O)O)c1
• InChI: InChI=1S/C30H26ClN5O5/c31-28-24(21-5-2-1-3-6-21)7-4-8-25(28)29(40)35-26-10-9-22(16-34-17-23(37)12-27(38)39)30(36-26)41-18-20-11-19(13-32)14-33-15-20/h1-11,14-15,23,34,37H,12,16-18H2,(H,38,39)(H,35,36,40)/t23-/m0/s1
• InChIKey: WXZLETVJUUTNHZ-QHCPKHFHSA-N
• XLogP: 4.43
• TPSA: 157.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.02
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[6-[(2-chloro-3-phenylbenzoyl)amino]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (3S)-4-[[6-[(2-chloro-3-phenylbenzoyl)amino]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 175608193) is (3S)-4-[[6-[(2-chloro-3-phenylbenzoyl)amino]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (3S)-4-[[6-[(2-chloro-3-phenylbenzoyl)amino]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (3S)-4-[[6-[(2-chloro-3-phenylbenzoyl)amino]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is N#Cc1cncc(COc2nc(NC(=O)c3cccc(-c4ccccc4)c3Cl)ccc2CNC[C@@H](O)CC(=O)O)c1.

What is the InChIKey of (3S)-4-[[6-[(2-chloro-3-phenylbenzoyl)amino]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is WXZLETVJUUTNHZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H26ClN5O5/c31-28-24(21-5-2-1-3-6-21)7-4-8-25(28)29(40)35-26-10-9-22(16-34-17-23(37)12-27(38)39)30(36-26)41-18-20-11-19(13-32)14-33-15-20/h1-11,14-15,23,34,37H,12,16-18H2,(H,38,39)(H,35,36,40)/t23-/m0/s1.

What are the key properties of (3S)-4-[[6-[(2-chloro-3-phenylbenzoyl)amino]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

(3S)-4-[[6-[(2-chloro-3-phenylbenzoyl)amino]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 572.02 g/mol, XLogP of 4.43, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[6-[(2-chloro-3-phenylbenzoyl)amino]-2-[(5-cyano-3-pyridinyl)methoxy]-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 175608193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).