[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(4-cyclobutylpiperazin-1-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate

C32H38ClFN6O4 — CID 89414800

About [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(4-cyclobutylpiperazin-1-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate

[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(4-cyclobutylpiperazin-1-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate (PubChem CID 89414800) has the molecular formula C32H38ClFN6O4 and a molecular weight of 625.15 g/mol. Its IUPAC name is [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(4-cyclobutylpiperazin-1-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(4-cyclobutylpiperazin-1-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate
• PubChem CID: 89414800
• Molecular Formula: C32H38ClFN6O4
• Molecular Weight: 625.15 g/mol
• Exact Mass: 624.26
• IUPAC Name: [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(4-cyclobutylpiperazin-1-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate
• SMILES: CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN(C2CCC2)CC1)COC(=O)Nc1cc2ccccc2cn1
• InChI: InChI=1S/C32H38ClFN6O4/c1-22(41)40(36-20-25-8-4-11-28(34)31(25)33)27(12-13-30(42)39-16-14-38(15-17-39)26-9-5-10-26)21-44-32(43)37-29-18-23-6-2-3-7-24(23)19-35-29/h2-4,6-8,11,18-19,26-27,36H,5,9-10,12-17,20-21H2,1H3,(H,35,37,43)/t27-/m0/s1
• InChIKey: JNAICMSXPIBZAA-MHZLTWQESA-N
• XLogP: 4.97
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.15
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(4-cyclobutylpiperazin-1-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate?

The IUPAC name of [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(4-cyclobutylpiperazin-1-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate (CID 89414800) is [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(4-cyclobutylpiperazin-1-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate.

What is the SMILES notation for [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(4-cyclobutylpiperazin-1-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate?

The canonical SMILES for [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(4-cyclobutylpiperazin-1-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate is CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN(C2CCC2)CC1)COC(=O)Nc1cc2ccccc2cn1.

What is the InChIKey of [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(4-cyclobutylpiperazin-1-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate?

The InChIKey is JNAICMSXPIBZAA-MHZLTWQESA-N. The full InChI is InChI=1S/C32H38ClFN6O4/c1-22(41)40(36-20-25-8-4-11-28(34)31(25)33)27(12-13-30(42)39-16-14-38(15-17-39)26-9-5-10-26)21-44-32(43)37-29-18-23-6-2-3-7-24(23)19-35-29/h2-4,6-8,11,18-19,26-27,36H,5,9-10,12-17,20-21H2,1H3,(H,35,37,43)/t27-/m0/s1.

What are the key properties of [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(4-cyclobutylpiperazin-1-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate?

[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(4-cyclobutylpiperazin-1-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 625.15 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(4-cyclobutylpiperazin-1-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 89414800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).