[(6S)-6-[[1-[(2S)-2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-8-fluoro-7-oxooct-3-ynyl]-(diaminomethylidene)azanium

C27H34BrFN7O4+ — CID 145269869

About [(6S)-6-[[1-[(2S)-2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-8-fluoro-7-oxooct-3-ynyl]-(diaminomethylidene)azanium

[(6S)-6-[[1-[(2S)-2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-8-fluoro-7-oxooct-3-ynyl]-(diaminomethylidene)azanium (PubChem CID 145269869) has the molecular formula C27H34BrFN7O4+ and a molecular weight of 619.52 g/mol. Its IUPAC name is [(6S)-6-[[1-[(2S)-2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-8-fluoro-7-oxooct-3-ynyl]-(diaminomethylidene)azanium.

Molecular Properties

• Compound Name: [(6S)-6-[[1-[(2S)-2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-8-fluoro-7-oxooct-3-ynyl]-(diaminomethylidene)azanium
• PubChem CID: 145269869
• Molecular Formula: C27H34BrFN7O4+
• Molecular Weight: 619.52 g/mol
• Exact Mass: 618.18
• IUPAC Name: [(6S)-6-[[1-[(2S)-2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-8-fluoro-7-oxooct-3-ynyl]-(diaminomethylidene)azanium
• SMILES: CC(C)[C@H](NC(=O)c1ccc(Br)c(C#N)c1)C(=O)N1CCCC1C(=O)N[C@@H](CC#CCC[NH+]=C(N)N)C(=O)CF
• InChI: InChI=1S/C27H33BrFN7O4/c1-16(2)23(35-24(38)17-9-10-19(28)18(13-17)15-30)26(40)36-12-6-8-21(36)25(39)34-20(22(37)14-29)7-4-3-5-11-33-27(31)32/h9-10,13,16,20-21,23H,5-8,11-12,14H2,1-2H3,(H,34,39)(H,35,38)(H4,31,32,33)/p+1/t20-,21?,23-/m0/s1
• InChIKey: USDUAVCQBKVLCN-PDATXNNJSA-O
• XLogP: -0.77
• TPSA: 185.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.52
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-[[1-[(2S)-2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-8-fluoro-7-oxooct-3-ynyl]-(diaminomethylidene)azanium?

The IUPAC name of [(6S)-6-[[1-[(2S)-2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-8-fluoro-7-oxooct-3-ynyl]-(diaminomethylidene)azanium (CID 145269869) is [(6S)-6-[[1-[(2S)-2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-8-fluoro-7-oxooct-3-ynyl]-(diaminomethylidene)azanium.

What is the SMILES notation for [(6S)-6-[[1-[(2S)-2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-8-fluoro-7-oxooct-3-ynyl]-(diaminomethylidene)azanium?

The canonical SMILES for [(6S)-6-[[1-[(2S)-2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-8-fluoro-7-oxooct-3-ynyl]-(diaminomethylidene)azanium is CC(C)[C@H](NC(=O)c1ccc(Br)c(C#N)c1)C(=O)N1CCCC1C(=O)N[C@@H](CC#CCC[NH+]=C(N)N)C(=O)CF.

What is the InChIKey of [(6S)-6-[[1-[(2S)-2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-8-fluoro-7-oxooct-3-ynyl]-(diaminomethylidene)azanium?

The InChIKey is USDUAVCQBKVLCN-PDATXNNJSA-O. The full InChI is InChI=1S/C27H33BrFN7O4/c1-16(2)23(35-24(38)17-9-10-19(28)18(13-17)15-30)26(40)36-12-6-8-21(36)25(39)34-20(22(37)14-29)7-4-3-5-11-33-27(31)32/h9-10,13,16,20-21,23H,5-8,11-12,14H2,1-2H3,(H,34,39)(H,35,38)(H4,31,32,33)/p+1/t20-,21?,23-/m0/s1.

What are the key properties of [(6S)-6-[[1-[(2S)-2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-8-fluoro-7-oxooct-3-ynyl]-(diaminomethylidene)azanium?

[(6S)-6-[[1-[(2S)-2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-8-fluoro-7-oxooct-3-ynyl]-(diaminomethylidene)azanium has a molecular weight of 619.52 g/mol, XLogP of -0.77, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-6-[[1-[(2S)-2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-8-fluoro-7-oxooct-3-ynyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 145269869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).