3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[1-hydroxy-2-(3-methoxyphenyl)ethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide

C31H36Cl2N4O4 — CID 44562539

About 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[1-hydroxy-2-(3-methoxyphenyl)ethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide

3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[1-hydroxy-2-(3-methoxyphenyl)ethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide (PubChem CID 44562539) has the molecular formula C31H36Cl2N4O4 and a molecular weight of 599.56 g/mol. Its IUPAC name is 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[1-hydroxy-2-(3-methoxyphenyl)ethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[1-hydroxy-2-(3-methoxyphenyl)ethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
• PubChem CID: 44562539
• Molecular Formula: C31H36Cl2N4O4
• Molecular Weight: 599.56 g/mol
• Exact Mass: 598.21
• IUPAC Name: 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[1-hydroxy-2-(3-methoxyphenyl)ethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
• SMILES: COc1cccc(CC(O)c2ccccc2N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)NC(=O)CCN)CC2)c1
• InChI: InChI=1S/C31H36Cl2N4O4/c1-41-24-6-4-5-21(17-24)18-29(38)25-7-2-3-8-28(25)36-13-15-37(16-14-36)31(40)27(35-30(39)11-12-34)19-22-9-10-23(32)20-26(22)33/h2-10,17,20,27,29,38H,11-16,18-19,34H2,1H3,(H,35,39)/t27-,29?/m1/s1
• InChIKey: KFQPQAFCVYIRJY-SCBLGKRXSA-N
• XLogP: 4.00
• TPSA: 108.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.56
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[1-hydroxy-2-(3-methoxyphenyl)ethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?

The IUPAC name of 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[1-hydroxy-2-(3-methoxyphenyl)ethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide (CID 44562539) is 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[1-hydroxy-2-(3-methoxyphenyl)ethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide.

What is the SMILES notation for 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[1-hydroxy-2-(3-methoxyphenyl)ethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?

The canonical SMILES for 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[1-hydroxy-2-(3-methoxyphenyl)ethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide is COc1cccc(CC(O)c2ccccc2N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)NC(=O)CCN)CC2)c1.

What is the InChIKey of 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[1-hydroxy-2-(3-methoxyphenyl)ethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?

The InChIKey is KFQPQAFCVYIRJY-SCBLGKRXSA-N. The full InChI is InChI=1S/C31H36Cl2N4O4/c1-41-24-6-4-5-21(17-24)18-29(38)25-7-2-3-8-28(25)36-13-15-37(16-14-36)31(40)27(35-30(39)11-12-34)19-22-9-10-23(32)20-26(22)33/h2-10,17,20,27,29,38H,11-16,18-19,34H2,1H3,(H,35,39)/t27-,29?/m1/s1.

What are the key properties of 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[1-hydroxy-2-(3-methoxyphenyl)ethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?

3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[1-hydroxy-2-(3-methoxyphenyl)ethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide has a molecular weight of 599.56 g/mol, XLogP of 4.00, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[1-hydroxy-2-(3-methoxyphenyl)ethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 44562539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).