[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoate

C30H28BrFN6O4 — CID 137371071

About [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoate

[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoate (PubChem CID 137371071) has the molecular formula C30H28BrFN6O4 and a molecular weight of 635.49 g/mol. Its IUPAC name is [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoate.

Molecular Properties

• Compound Name: [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoate
• PubChem CID: 137371071
• Molecular Formula: C30H28BrFN6O4
• Molecular Weight: 635.49 g/mol
• Exact Mass: 634.13
• IUPAC Name: [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoate
• SMILES: Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)OC(=O)[C@@H](N)CCCN=C(N)N)cc1F
• InChI: InChI=1S/C30H28BrFN6O4/c1-16-25(20-15-19(31)10-12-23(20)37-26(16)17-6-3-2-4-7-17)27(39)38-24-11-9-18(14-21(24)32)28(40)42-29(41)22(33)8-5-13-36-30(34)35/h2-4,6-7,9-12,14-15,22H,5,8,13,33H2,1H3,(H,38,39)(H4,34,35,36)/t22-/m0/s1
• InChIKey: JEXWTSZWJSJGLV-QFIPXVFZSA-N
• XLogP: 4.43
• TPSA: 175.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.49
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-amino-5-(diaminomethylideneamino)pentanoyl] 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoate?

The IUPAC name of [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoate (CID 137371071) is [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoate.

What is the SMILES notation for [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoate?

The canonical SMILES for [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoate is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)OC(=O)[C@@H](N)CCCN=C(N)N)cc1F.

What is the InChIKey of [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoate?

The InChIKey is JEXWTSZWJSJGLV-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H28BrFN6O4/c1-16-25(20-15-19(31)10-12-23(20)37-26(16)17-6-3-2-4-7-17)27(39)38-24-11-9-18(14-21(24)32)28(40)42-29(41)22(33)8-5-13-36-30(34)35/h2-4,6-7,9-12,14-15,22H,5,8,13,33H2,1H3,(H,38,39)(H4,34,35,36)/t22-/m0/s1.

What are the key properties of [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoate?

[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoate has a molecular weight of 635.49 g/mol, XLogP of 4.43, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoate is sourced from PubChem (CID 137371071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).