[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]carbamic acid

C33H45N5O5 — CID 155025110

About [2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]carbamic acid

[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]carbamic acid (PubChem CID 155025110) has the molecular formula C33H45N5O5 and a molecular weight of 591.75 g/mol. Its IUPAC name is [2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]carbamic acid
• PubChem CID: 155025110
• Molecular Formula: C33H45N5O5
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.34
• IUPAC Name: [2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]carbamic acid
• SMILES: CCC(=O)NC(Cc1ccc(CNC(=O)C(NC(=O)O)C2CCCCC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C33H45N5O5/c1-2-29(39)35-28(32(41)38-19-17-37(18-20-38)23-26-9-5-3-6-10-26)21-24-13-15-25(16-14-24)22-34-31(40)30(36-33(42)43)27-11-7-4-8-12-27/h3,5-6,9-10,13-16,27-28,30,36H,2,4,7-8,11-12,17-23H2,1H3,(H,34,40)(H,35,39)(H,42,43)
• InChIKey: PDUSUMHPRMZQIE-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 131.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]carbamic acid?

The IUPAC name of [2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]carbamic acid (CID 155025110) is [2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]carbamic acid.

What is the SMILES notation for [2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]carbamic acid?

The canonical SMILES for [2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]carbamic acid is CCC(=O)NC(Cc1ccc(CNC(=O)C(NC(=O)O)C2CCCCC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of [2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]carbamic acid?

The InChIKey is PDUSUMHPRMZQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O5/c1-2-29(39)35-28(32(41)38-19-17-37(18-20-38)23-26-9-5-3-6-10-26)21-24-13-15-25(16-14-24)22-34-31(40)30(36-33(42)43)27-11-7-4-8-12-27/h3,5-6,9-10,13-16,27-28,30,36H,2,4,7-8,11-12,17-23H2,1H3,(H,34,40)(H,35,39)(H,42,43).

What are the key properties of [2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]carbamic acid?

[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]carbamic acid has a molecular weight of 591.75 g/mol, XLogP of 3.30, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]carbamic acid is sourced from PubChem (CID 155025110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).