[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate

C30H36ClFN4O5 — CID 147396684

About [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate

[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate (PubChem CID 147396684) has the molecular formula C30H36ClFN4O5 and a molecular weight of 587.09 g/mol. Its IUPAC name is [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
• PubChem CID: 147396684
• Molecular Formula: C30H36ClFN4O5
• Molecular Weight: 587.09 g/mol
• Exact Mass: 586.24
• IUPAC Name: [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
• SMILES: CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCC(=O)NCC(C)(C)CO)COC(=O)Nc1cc2ccccc2cn1
• InChI: InChI=1S/C30H36ClFN4O5/c1-30(2,19-37)18-34-26(38)13-12-23(36(3)27(39)14-11-20-9-6-10-24(32)28(20)31)17-41-29(40)35-25-15-21-7-4-5-8-22(21)16-33-25/h4-10,15-16,23,37H,11-14,17-19H2,1-3H3,(H,34,38)(H,33,35,40)/t23-/m0/s1
• InChIKey: DNXQBNTWOISCSW-QHCPKHFHSA-N
• XLogP: 4.95
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.09
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate?

The IUPAC name of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate (CID 147396684) is [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate.

What is the SMILES notation for [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate?

The canonical SMILES for [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate is CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCC(=O)NCC(C)(C)CO)COC(=O)Nc1cc2ccccc2cn1.

What is the InChIKey of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate?

The InChIKey is DNXQBNTWOISCSW-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H36ClFN4O5/c1-30(2,19-37)18-34-26(38)13-12-23(36(3)27(39)14-11-20-9-6-10-24(32)28(20)31)17-41-29(40)35-25-15-21-7-4-5-8-22(21)16-33-25/h4-10,15-16,23,37H,11-14,17-19H2,1-3H3,(H,34,38)(H,33,35,40)/t23-/m0/s1.

What are the key properties of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate?

[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 587.09 g/mol, XLogP of 4.95, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 147396684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).