(2S)-1-[2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide

C23H34BrFN6O5S — CID 155408065

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

(2S)-1-[2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 155408065) has the molecular formula C23H34BrFN6O5S and a molecular weight of 605.53 g/mol. Its IUPAC name is (2S)-1-[2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 155408065
• Molecular Formula: C23H34BrFN6O5S
• Molecular Weight: 605.53 g/mol
• Exact Mass: 604.15
• IUPAC Name: (2S)-1-[2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C(NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)CF
• InChI: InChI=1S/C23H34BrFN6O5S/c1-14(2)20(30-37(35,36)16-9-7-15(24)8-10-16)22(34)31-12-4-6-18(31)21(33)29-17(19(32)13-25)5-3-11-28-23(26)27/h7-10,14,17-18,20,30H,3-6,11-13H2,1-2H3,(H,29,33)(H4,26,27,28)/t17?,18-,20?/m0/s1
• InChIKey: IWSXGPZKKCKJCG-FDYSRKEFSA-N
• XLogP: 0.82
• TPSA: 177.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.53
LogP ≤ 5	0.82
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-bromophenyl)sulfonylamino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (CID 155408065) is (2S)-1-[2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is CC(C)C(NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)CF.

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

The InChIKey is IWSXGPZKKCKJCG-FDYSRKEFSA-N. The full InChI is InChI=1S/C23H34BrFN6O5S/c1-14(2)20(30-37(35,36)16-9-7-15(24)8-10-16)22(34)31-12-4-6-18(31)21(33)29-17(19(32)13-25)5-3-11-28-23(26)27/h7-10,14,17-18,20,30H,3-6,11-13H2,1-2H3,(H,29,33)(H4,26,27,28)/t17?,18-,20?/m0/s1.

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

(2S)-1-[2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 605.53 g/mol, XLogP of 0.82, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoyl]-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155408065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).