[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(diaminomethylideneamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate

C26H29ClF2N6O3 — CID 161411236

About [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(diaminomethylideneamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate

[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(diaminomethylideneamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 161411236) has the molecular formula C26H29ClF2N6O3 and a molecular weight of 547.01 g/mol. Its IUPAC name is [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(diaminomethylideneamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(diaminomethylideneamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• PubChem CID: 161411236
• Molecular Formula: C26H29ClF2N6O3
• Molecular Weight: 547.01 g/mol
• Exact Mass: 546.20
• IUPAC Name: [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(diaminomethylideneamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• SMILES: CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCCN=C(N)N)COC(=O)Nc1cc2cc(F)ccc2cn1
• InChI: InChI=1S/C26H29ClF2N6O3/c1-35(23(36)10-8-16-4-2-6-21(29)24(16)27)20(5-3-11-32-25(30)31)15-38-26(37)34-22-13-18-12-19(28)9-7-17(18)14-33-22/h2,4,6-7,9,12-14,20H,3,5,8,10-11,15H2,1H3,(H4,30,31,32)(H,33,34,37)/t20-/m0/s1
• InChIKey: VVMNTSKFKQBBDD-FQEVSTJZSA-N
• XLogP: 4.23
• TPSA: 135.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.01
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(diaminomethylideneamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The IUPAC name of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(diaminomethylideneamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate (CID 161411236) is [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(diaminomethylideneamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

What is the SMILES notation for [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(diaminomethylideneamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The canonical SMILES for [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(diaminomethylideneamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate is CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CCCN=C(N)N)COC(=O)Nc1cc2cc(F)ccc2cn1.

What is the InChIKey of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(diaminomethylideneamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The InChIKey is VVMNTSKFKQBBDD-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29ClF2N6O3/c1-35(23(36)10-8-16-4-2-6-21(29)24(16)27)20(5-3-11-32-25(30)31)15-38-26(37)34-22-13-18-12-19(28)9-7-17(18)14-33-22/h2,4,6-7,9,12-14,20H,3,5,8,10-11,15H2,1H3,(H4,30,31,32)(H,33,34,37)/t20-/m0/s1.

What are the key properties of [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(diaminomethylideneamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(diaminomethylideneamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 547.01 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(diaminomethylideneamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 161411236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).