3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-pyridinyl]propanoic acid

C31H39Cl2N3O3 — CID 59162425

About 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-pyridinyl]propanoic acid

3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-pyridinyl]propanoic acid (PubChem CID 59162425) has the molecular formula C31H39Cl2N3O3 and a molecular weight of 572.58 g/mol. Its IUPAC name is 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-pyridinyl]propanoic acid
• PubChem CID: 59162425
• Molecular Formula: C31H39Cl2N3O3
• Molecular Weight: 572.58 g/mol
• Exact Mass: 571.24
• IUPAC Name: 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-pyridinyl]propanoic acid
• SMILES: CN(Cc1c(Cl)cc(-c2ncccc2CCC(=O)O)cc1Cl)C[C@H](O)CNC(C)(C)CCCc1ccccc1
• InChI: InChI=1S/C31H39Cl2N3O3/c1-31(2,15-7-11-22-9-5-4-6-10-22)35-19-25(37)20-36(3)21-26-27(32)17-24(18-28(26)33)30-23(12-8-16-34-30)13-14-29(38)39/h4-6,8-10,12,16-18,25,35,37H,7,11,13-15,19-21H2,1-3H3,(H,38,39)/t25-/m1/s1
• InChIKey: FPSMFRQHAYUBJH-RUZDIDTESA-N
• XLogP: 6.26
• TPSA: 85.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-pyridinyl]propanoic acid?

The IUPAC name of 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-pyridinyl]propanoic acid (CID 59162425) is 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-pyridinyl]propanoic acid.

What is the SMILES notation for 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-pyridinyl]propanoic acid?

The canonical SMILES for 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-pyridinyl]propanoic acid is CN(Cc1c(Cl)cc(-c2ncccc2CCC(=O)O)cc1Cl)C[C@H](O)CNC(C)(C)CCCc1ccccc1.

What is the InChIKey of 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-pyridinyl]propanoic acid?

The InChIKey is FPSMFRQHAYUBJH-RUZDIDTESA-N. The full InChI is InChI=1S/C31H39Cl2N3O3/c1-31(2,15-7-11-22-9-5-4-6-10-22)35-19-25(37)20-36(3)21-26-27(32)17-24(18-28(26)33)30-23(12-8-16-34-30)13-14-29(38)39/h4-6,8-10,12,16-18,25,35,37H,7,11,13-15,19-21H2,1-3H3,(H,38,39)/t25-/m1/s1.

What are the key properties of 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-pyridinyl]propanoic acid?

3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-pyridinyl]propanoic acid has a molecular weight of 572.58 g/mol, XLogP of 6.26, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3,5-dichloro-4-[[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylamino]methyl]phenyl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 59162425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).