[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(3-hydroxypropylamino)-5-oxopentyl] N-isoquinolin-3-ylcarbamate

C27H31ClFN5O5 — CID 174600382

About [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(3-hydroxypropylamino)-5-oxopentyl] N-isoquinolin-3-ylcarbamate

[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(3-hydroxypropylamino)-5-oxopentyl] N-isoquinolin-3-ylcarbamate (PubChem CID 174600382) has the molecular formula C27H31ClFN5O5 and a molecular weight of 560.03 g/mol. Its IUPAC name is [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(3-hydroxypropylamino)-5-oxopentyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(3-hydroxypropylamino)-5-oxopentyl] N-isoquinolin-3-ylcarbamate
• PubChem CID: 174600382
• Molecular Formula: C27H31ClFN5O5
• Molecular Weight: 560.03 g/mol
• Exact Mass: 559.20
• IUPAC Name: [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(3-hydroxypropylamino)-5-oxopentyl] N-isoquinolin-3-ylcarbamate
• SMILES: O=C(CC[C@@H](COC(=O)Nc1cc2ccccc2cn1)NC(=O)CNCc1cccc(F)c1Cl)NCCCO
• InChI: InChI=1S/C27H31ClFN5O5/c28-26-20(7-3-8-22(26)29)14-30-16-25(37)33-21(9-10-24(36)31-11-4-12-35)17-39-27(38)34-23-13-18-5-1-2-6-19(18)15-32-23/h1-3,5-8,13,15,21,30,35H,4,9-12,14,16-17H2,(H,31,36)(H,33,37)(H,32,34,38)/t21-/m0/s1
• InChIKey: KHNFVVVHXWRRNP-NRFANRHFSA-N
• XLogP: 3.13
• TPSA: 141.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.03
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(3-hydroxypropylamino)-5-oxopentyl] N-isoquinolin-3-ylcarbamate (CID 174600382) is [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(3-hydroxypropylamino)-5-oxopentyl] N-isoquinolin-3-ylcarbamate.

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

The canonical SMILES for [(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(3-hydroxypropylamino)-5-oxopentyl] N-isoquinolin-3-ylcarbamate is O=C(CC[C@@H](COC(=O)Nc1cc2ccccc2cn1)NC(=O)CNCc1cccc(F)c1Cl)NCCCO.

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

The InChIKey is KHNFVVVHXWRRNP-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31ClFN5O5/c28-26-20(7-3-8-22(26)29)14-30-16-25(37)33-21(9-10-24(36)31-11-4-12-35)17-39-27(38)34-23-13-18-5-1-2-6-19(18)15-32-23/h1-3,5-8,13,15,21,30,35H,4,9-12,14,16-17H2,(H,31,36)(H,33,37)(H,32,34,38)/t21-/m0/s1.

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

[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-(3-hydroxypropylamino)-5-oxopentyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 560.03 g/mol, XLogP of 3.13, 14 rotatable bonds, 5 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-(3-hydroxypropylamino)-5-oxopentyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 174600382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).