(2S)-1-[1-[(4-bromobenzoyl)amino]cyclohexanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide

C26H36BrFN6O4 — CID 126678433

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

(2S)-1-[1-[(4-bromobenzoyl)amino]cyclohexanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 126678433) has the molecular formula C26H36BrFN6O4 and a molecular weight of 595.51 g/mol. Its IUPAC name is (2S)-1-[1-[(4-bromobenzoyl)amino]cyclohexanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[1-[(4-bromobenzoyl)amino]cyclohexanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 126678433
• Molecular Formula: C26H36BrFN6O4
• Molecular Weight: 595.51 g/mol
• Exact Mass: 594.20
• IUPAC Name: (2S)-1-[1-[(4-bromobenzoyl)amino]cyclohexanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)C1(NC(=O)c2ccc(Br)cc2)CCCCC1)C(=O)CF
• InChI: InChI=1S/C26H36BrFN6O4/c27-18-10-8-17(9-11-18)22(36)33-26(12-2-1-3-13-26)24(38)34-15-5-7-20(34)23(37)32-19(21(35)16-28)6-4-14-31-25(29)30/h8-11,19-20H,1-7,12-16H2,(H,32,37)(H,33,36)(H4,29,30,31)/t19-,20-/m0/s1
• InChIKey: AMOCVGZXIPKEKV-PMACEKPBSA-N
• XLogP: 1.95
• TPSA: 159.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.51
LogP ≤ 5	1.95
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-[1-[(4-bromobenzoyl)amino]cyclohexanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[1-[(4-bromobenzoyl)amino]cyclohexanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (CID 126678433) is (2S)-1-[1-[(4-bromobenzoyl)amino]cyclohexanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[1-[(4-bromobenzoyl)amino]cyclohexanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)C1(NC(=O)c2ccc(Br)cc2)CCCCC1)C(=O)CF.

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

The InChIKey is AMOCVGZXIPKEKV-PMACEKPBSA-N. The full InChI is InChI=1S/C26H36BrFN6O4/c27-18-10-8-17(9-11-18)22(36)33-26(12-2-1-3-13-26)24(38)34-15-5-7-20(34)23(37)32-19(21(35)16-28)6-4-14-31-25(29)30/h8-11,19-20H,1-7,12-16H2,(H,32,37)(H,33,36)(H4,29,30,31)/t19-,20-/m0/s1.

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

(2S)-1-[1-[(4-bromobenzoyl)amino]cyclohexanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 595.51 g/mol, XLogP of 1.95, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[1-[(4-bromobenzoyl)amino]cyclohexanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126678433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).