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

C25H34BrFN6O4 — CID 126678432

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

(2S)-1-[1-[(4-bromobenzoyl)amino]cyclopentanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 126678432) has the molecular formula C25H34BrFN6O4 and a molecular weight of 581.49 g/mol. Its IUPAC name is (2S)-1-[1-[(4-bromobenzoyl)amino]cyclopentanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[1-[(4-bromobenzoyl)amino]cyclopentanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 126678432
• Molecular Formula: C25H34BrFN6O4
• Molecular Weight: 581.49 g/mol
• Exact Mass: 580.18
• IUPAC Name: (2S)-1-[1-[(4-bromobenzoyl)amino]cyclopentanecarbonyl]-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)CCCC1)C(=O)CF
• InChI: InChI=1S/C25H34BrFN6O4/c26-17-9-7-16(8-10-17)21(35)32-25(11-1-2-12-25)23(37)33-14-4-6-19(33)22(36)31-18(20(34)15-27)5-3-13-30-24(28)29/h7-10,18-19H,1-6,11-15H2,(H,31,36)(H,32,35)(H4,28,29,30)/t18-,19-/m0/s1
• InChIKey: OZYDXVCAJAZPKJ-OALUTQOASA-N
• XLogP: 1.56
• TPSA: 159.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.49
LogP ≤ 5	1.56
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]cyclopentanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[1-[(4-bromobenzoyl)amino]cyclopentanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (CID 126678432) is (2S)-1-[1-[(4-bromobenzoyl)amino]cyclopentanecarbonyl]-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]cyclopentanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[1-[(4-bromobenzoyl)amino]cyclopentanecarbonyl]-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)CCCC1)C(=O)CF.

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

The InChIKey is OZYDXVCAJAZPKJ-OALUTQOASA-N. The full InChI is InChI=1S/C25H34BrFN6O4/c26-17-9-7-16(8-10-17)21(35)32-25(11-1-2-12-25)23(37)33-14-4-6-19(33)22(36)31-18(20(34)15-27)5-3-13-30-24(28)29/h7-10,18-19H,1-6,11-15H2,(H,31,36)(H,32,35)(H4,28,29,30)/t18-,19-/m0/s1.

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

(2S)-1-[1-[(4-bromobenzoyl)amino]cyclopentanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 581.49 g/mol, XLogP of 1.56, 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]cyclopentanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126678432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).