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

C24H33BrF2N6O4 — CID 155418297

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

(2S)-1-[2-[(4-bromo-3-fluorobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 155418297) has the molecular formula C24H33BrF2N6O4 and a molecular weight of 587.47 g/mol. Its IUPAC name is (2S)-1-[2-[(4-bromo-3-fluorobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[(4-bromo-3-fluorobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 155418297
• Molecular Formula: C24H33BrF2N6O4
• Molecular Weight: 587.47 g/mol
• Exact Mass: 586.17
• IUPAC Name: (2S)-1-[2-[(4-bromo-3-fluorobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C(NC(=O)c1ccc(Br)c(F)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
• InChI: InChI=1S/C24H33BrF2N6O4/c1-13(2)20(32-21(35)14-7-8-15(25)16(27)11-14)23(37)33-10-4-6-18(33)22(36)31-17(19(34)12-26)5-3-9-30-24(28)29/h7-8,11,13,17-18,20H,3-6,9-10,12H2,1-2H3,(H,31,36)(H,32,35)(H4,28,29,30)/t17-,18-,20?/m0/s1
• InChIKey: CNIPBNCMIQNMEY-IJXZTRCJSA-N
• XLogP: 1.41
• TPSA: 159.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.47
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	4
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)-1-[2-[(4-bromo-3-fluorobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[(4-bromo-3-fluorobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (CID 155418297) is (2S)-1-[2-[(4-bromo-3-fluorobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is CNIPBNCMIQNMEY-IJXZTRCJSA-N. The full InChI is InChI=1S/C24H33BrF2N6O4/c1-13(2)20(32-21(35)14-7-8-15(25)16(27)11-14)23(37)33-10-4-6-18(33)22(36)31-17(19(34)12-26)5-3-9-30-24(28)29/h7-8,11,13,17-18,20H,3-6,9-10,12H2,1-2H3,(H,31,36)(H,32,35)(H4,28,29,30)/t17-,18-,20?/m0/s1.

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

(2S)-1-[2-[(4-bromo-3-fluorobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 587.47 g/mol, XLogP of 1.41, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(4-bromo-3-fluorobenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155418297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).