[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate

C₂₉H₃₀ClFN₈O₄ — CID 140542306

About [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate

[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate (PubChem CID 140542306) has the molecular formula C₂₉H₃₀ClFN₈O₄ and a molecular weight of 609.06 g/mol. Its IUPAC name is [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate
• PubChem CID: 140542306
• Molecular Formula: C₂₉H₃₀ClFN₈O₄
• Molecular Weight: 609.06 g/mol
• Exact Mass: 608.21
• IUPAC Name: [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate
• SMILES: CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCn2cnnc2C1)COC(=O)Nc1cc2ccccc2cn1
• InChI: InChI=1S/C29H30ClFN8O4/c1-19(40)39(34-15-22-7-4-8-24(31)28(22)30)23(9-10-27(41)37-11-12-38-18-33-36-26(38)16-37)17-43-29(42)35-25-13-20-5-2-3-6-21(20)14-32-25/h2-8,13-14,18,23,34H,9-12,15-17H2,1H3,(H,32,35,42)/t23-/m0/s1
• InChIKey: NVGRIEPXZLHPSP-QHCPKHFHSA-N
• XLogP: 3.91
• TPSA: 134.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.06
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate?

The IUPAC name of [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate (CID 140542306) is [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate.

What is the SMILES notation for [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate?

The canonical SMILES for [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate is CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCn2cnnc2C1)COC(=O)Nc1cc2ccccc2cn1.

What is the InChIKey of [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate?

The InChIKey is NVGRIEPXZLHPSP-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H30ClFN8O4/c1-19(40)39(34-15-22-7-4-8-24(31)28(22)30)23(9-10-27(41)37-11-12-38-18-33-36-26(38)16-37)17-43-29(42)35-25-13-20-5-2-3-6-21(20)14-32-25/h2-8,13-14,18,23,34H,9-12,15-17H2,1H3,(H,32,35,42)/t23-/m0/s1.

What are the key properties of [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate?

[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 609.06 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 140542306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140542306 — identifiers, structure, computed properties (public domain)

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