(2S)-1-[2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide

C25H33BrFN7O4 — CID 155408132

About (2S)-1-[2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 155408132) has the molecular formula C25H33BrFN7O4 and a molecular weight of 594.49 g/mol. Its IUPAC name is (2S)-1-[2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 155408132
• Molecular Formula: C25H33BrFN7O4
• Molecular Weight: 594.49 g/mol
• Exact Mass: 593.18
• IUPAC Name: (2S)-1-[2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C(NC(=O)c1ccc(Br)c(C#N)c1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)CF
• InChI: InChI=1S/C25H33BrFN7O4/c1-14(2)21(33-22(36)15-7-8-17(26)16(11-15)13-28)24(38)34-10-4-6-19(34)23(37)32-18(20(35)12-27)5-3-9-31-25(29)30/h7-8,11,14,18-19,21H,3-6,9-10,12H2,1-2H3,(H,32,37)(H,33,36)(H4,29,30,31)/t18?,19-,21?/m0/s1
• InChIKey: XUYBPZPJMQMESO-SCCNAQOGSA-N
• XLogP: 1.14
• TPSA: 183.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.49
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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)-1-[2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (CID 155408132) is (2S)-1-[2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is CC(C)C(NC(=O)c1ccc(Br)c(C#N)c1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)CF.

What is the InChIKey of (2S)-1-[2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is XUYBPZPJMQMESO-SCCNAQOGSA-N. The full InChI is InChI=1S/C25H33BrFN7O4/c1-14(2)21(33-22(36)15-7-8-17(26)16(11-15)13-28)24(38)34-10-4-6-19(34)23(37)32-18(20(35)12-27)5-3-9-31-25(29)30/h7-8,11,14,18-19,21H,3-6,9-10,12H2,1-2H3,(H,32,37)(H,33,36)(H4,29,30,31)/t18?,19-,21?/m0/s1.

What are the key properties of (2S)-1-[2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 594.49 g/mol, XLogP of 1.14, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(4-bromo-3-cyanobenzoyl)amino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155408132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).