(3R)-4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-3-hydroxybutanoic acid

C31H32Cl2N4O5 — CID 170696126

About (3R)-4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-3-hydroxybutanoic acid

(3R)-4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 170696126) has the molecular formula C31H32Cl2N4O5 and a molecular weight of 611.53 g/mol. Its IUPAC name is (3R)-4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 170696126
• Molecular Formula: C31H32Cl2N4O5
• Molecular Weight: 611.53 g/mol
• Exact Mass: 610.17
• IUPAC Name: (3R)-4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-3-hydroxybutanoic acid
• SMILES: CNCc1ccc(-c2cccc(-c3ccnc(-c4ccc(CNC[C@H](O)CC(=O)O)c(OC)c4)c3Cl)c2Cl)nc1OC
• InChI: InChI=1S/C31H32Cl2N4O5/c1-34-15-20-9-10-25(37-31(20)42-3)24-6-4-5-22(28(24)32)23-11-12-36-30(29(23)33)18-7-8-19(26(13-18)41-2)16-35-17-21(38)14-27(39)40/h4-13,21,34-35,38H,14-17H2,1-3H3,(H,39,40)/t21-/m1/s1
• InChIKey: OATXOPPUSKRXHH-OAQYLSRUSA-N
• XLogP: 5.45
• TPSA: 125.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.53
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (3R)-4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-3-hydroxybutanoic acid (CID 170696126) is (3R)-4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (3R)-4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (3R)-4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-3-hydroxybutanoic acid is CNCc1ccc(-c2cccc(-c3ccnc(-c4ccc(CNC[C@H](O)CC(=O)O)c(OC)c4)c3Cl)c2Cl)nc1OC.

What is the InChIKey of (3R)-4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is OATXOPPUSKRXHH-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H32Cl2N4O5/c1-34-15-20-9-10-25(37-31(20)42-3)24-6-4-5-22(28(24)32)23-11-12-36-30(29(23)33)18-7-8-19(26(13-18)41-2)16-35-17-21(38)14-27(39)40/h4-13,21,34-35,38H,14-17H2,1-3H3,(H,39,40)/t21-/m1/s1.

What are the key properties of (3R)-4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-3-hydroxybutanoic acid?

(3R)-4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 611.53 g/mol, XLogP of 5.45, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 170696126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).