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

C32H40ClFN6O4 — CID 91471969

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

[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2-methylpropyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate (PubChem CID 91471969) has the molecular formula C32H40ClFN6O4 and a molecular weight of 627.16 g/mol. Its IUPAC name is [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2-methylpropyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2-methylpropyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
• PubChem CID: 91471969
• Molecular Formula: C32H40ClFN6O4
• Molecular Weight: 627.16 g/mol
• Exact Mass: 626.28
• IUPAC Name: [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2-methylpropyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
• SMILES: CC(C)CN1CCN(C(=O)CC[C@@H](COC(=O)Nc2cc3ccccc3cn2)NC(=O)CNCc2cccc(F)c2Cl)CC1
• InChI: InChI=1S/C32H40ClFN6O4/c1-22(2)20-39-12-14-40(15-13-39)30(42)11-10-26(37-29(41)19-35-17-25-8-5-9-27(34)31(25)33)21-44-32(43)38-28-16-23-6-3-4-7-24(23)18-36-28/h3-9,16,18,22,26,35H,10-15,17,19-21H2,1-2H3,(H,37,41)(H,36,38,43)/t26-/m0/s1
• InChIKey: WGZSQXNOKCPZDA-SANMLTNESA-N
• XLogP: 4.43
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.16
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2-methylpropyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate (CID 91471969) is [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2-methylpropyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate.

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

The canonical SMILES for [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2-methylpropyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate is CC(C)CN1CCN(C(=O)CC[C@@H](COC(=O)Nc2cc3ccccc3cn2)NC(=O)CNCc2cccc(F)c2Cl)CC1.

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

The InChIKey is WGZSQXNOKCPZDA-SANMLTNESA-N. The full InChI is InChI=1S/C32H40ClFN6O4/c1-22(2)20-39-12-14-40(15-13-39)30(42)11-10-26(37-29(41)19-35-17-25-8-5-9-27(34)31(25)33)21-44-32(43)38-28-16-23-6-3-4-7-24(23)18-36-28/h3-9,16,18,22,26,35H,10-15,17,19-21H2,1-2H3,(H,37,41)(H,36,38,43)/t26-/m0/s1.

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

[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2-methylpropyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 627.16 g/mol, XLogP of 4.43, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2-methylpropyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 91471969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).