[(2S)-8-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-8-cyanoiminooctyl] 3-(6-fluoroisoquinolin-3-yl)propanoate

C30H33ClF2N6O3 — CID 143764184

About [(2S)-8-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-8-cyanoiminooctyl] 3-(6-fluoroisoquinolin-3-yl)propanoate

[(2S)-8-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-8-cyanoiminooctyl] 3-(6-fluoroisoquinolin-3-yl)propanoate (PubChem CID 143764184) has the molecular formula C30H33ClF2N6O3 and a molecular weight of 599.08 g/mol. Its IUPAC name is [(2S)-8-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-8-cyanoiminooctyl] 3-(6-fluoroisoquinolin-3-yl)propanoate.

Molecular Properties

• Compound Name: [(2S)-8-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-8-cyanoiminooctyl] 3-(6-fluoroisoquinolin-3-yl)propanoate
• PubChem CID: 143764184
• Molecular Formula: C30H33ClF2N6O3
• Molecular Weight: 599.08 g/mol
• Exact Mass: 598.23
• IUPAC Name: [(2S)-8-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-8-cyanoiminooctyl] 3-(6-fluoroisoquinolin-3-yl)propanoate
• SMILES: CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCCCC/C(N)=N/C#N)COC(=O)CCc1cc2cc(F)ccc2cn1
• InChI: InChI=1S/C30H33ClF2N6O3/c1-39(30(41)37-17-21-6-5-8-26(33)29(21)31)25(7-3-2-4-9-27(35)38-19-34)18-42-28(40)13-12-24-15-22-14-23(32)11-10-20(22)16-36-24/h5-6,8,10-11,14-16,25H,2-4,7,9,12-13,17-18H2,1H3,(H2,35,38)(H,37,41)/t25-/m0/s1
• InChIKey: PCDKYOVKZSZJQE-VWLOTQADSA-N
• XLogP: 5.64
• TPSA: 133.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.08
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-8-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-8-cyanoiminooctyl] 3-(6-fluoroisoquinolin-3-yl)propanoate?

The IUPAC name of [(2S)-8-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-8-cyanoiminooctyl] 3-(6-fluoroisoquinolin-3-yl)propanoate (CID 143764184) is [(2S)-8-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-8-cyanoiminooctyl] 3-(6-fluoroisoquinolin-3-yl)propanoate.

What is the SMILES notation for [(2S)-8-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-8-cyanoiminooctyl] 3-(6-fluoroisoquinolin-3-yl)propanoate?

The canonical SMILES for [(2S)-8-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-8-cyanoiminooctyl] 3-(6-fluoroisoquinolin-3-yl)propanoate is CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCCCC/C(N)=N/C#N)COC(=O)CCc1cc2cc(F)ccc2cn1.

What is the InChIKey of [(2S)-8-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-8-cyanoiminooctyl] 3-(6-fluoroisoquinolin-3-yl)propanoate?

The InChIKey is PCDKYOVKZSZJQE-VWLOTQADSA-N. The full InChI is InChI=1S/C30H33ClF2N6O3/c1-39(30(41)37-17-21-6-5-8-26(33)29(21)31)25(7-3-2-4-9-27(35)38-19-34)18-42-28(40)13-12-24-15-22-14-23(32)11-10-20(22)16-36-24/h5-6,8,10-11,14-16,25H,2-4,7,9,12-13,17-18H2,1H3,(H2,35,38)(H,37,41)/t25-/m0/s1.

What are the key properties of [(2S)-8-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-8-cyanoiminooctyl] 3-(6-fluoroisoquinolin-3-yl)propanoate?

[(2S)-8-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-8-cyanoiminooctyl] 3-(6-fluoroisoquinolin-3-yl)propanoate has a molecular weight of 599.08 g/mol, XLogP of 5.64, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-8-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-8-cyanoiminooctyl] 3-(6-fluoroisoquinolin-3-yl)propanoate is sourced from PubChem (CID 143764184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).