3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[1-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide

C32H43Cl2N5O4 — CID 6918850

About 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[1-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide

3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[1-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide (PubChem CID 6918850) has the molecular formula C32H43Cl2N5O4 and a molecular weight of 632.63 g/mol. Its IUPAC name is 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[1-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[1-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
• PubChem CID: 6918850
• Molecular Formula: C32H43Cl2N5O4
• Molecular Weight: 632.63 g/mol
• Exact Mass: 631.27
• IUPAC Name: 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[1-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
• SMILES: COc1ccc(CC(=O)NCC2(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4Cl)NC(=O)CCN)CC3)CCCCC2)cc1
• InChI: InChI=1S/C32H43Cl2N5O4/c1-43-26-9-5-23(6-10-26)19-30(41)36-22-32(12-3-2-4-13-32)39-17-15-38(16-18-39)31(42)28(37-29(40)11-14-35)20-24-7-8-25(33)21-27(24)34/h5-10,21,28H,2-4,11-20,22,35H2,1H3,(H,36,41)(H,37,40)/t28-/m1/s1
• InChIKey: SDXNKLFMLKIOBP-MUUNZHRXSA-N
• XLogP: 3.58
• TPSA: 117.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.63
LogP ≤ 5	3.58
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-[1-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?

The IUPAC name of 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[1-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide (CID 6918850) is 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[1-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide.

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

The canonical SMILES for 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[1-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide is COc1ccc(CC(=O)NCC2(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4Cl)NC(=O)CCN)CC3)CCCCC2)cc1.

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

The InChIKey is SDXNKLFMLKIOBP-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H43Cl2N5O4/c1-43-26-9-5-23(6-10-26)19-30(41)36-22-32(12-3-2-4-13-32)39-17-15-38(16-18-39)31(42)28(37-29(40)11-14-35)20-24-7-8-25(33)21-27(24)34/h5-10,21,28H,2-4,11-20,22,35H2,1H3,(H,36,41)(H,37,40)/t28-/m1/s1.

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

3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[1-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide has a molecular weight of 632.63 g/mol, XLogP of 3.58, 12 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-[1-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]cyclohexyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 6918850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).