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

C26H36FN7O4 — CID 154984687

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

(2S)-1-[(2S)-2-[(3-cyano-4-methylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 154984687) has the molecular formula C26H36FN7O4 and a molecular weight of 529.62 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(3-cyano-4-methylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[(3-cyano-4-methylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 154984687
• Molecular Formula: C26H36FN7O4
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.28
• IUPAC Name: (2S)-1-[(2S)-2-[(3-cyano-4-methylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF)C(C)C)cc1C#N
• InChI: InChI=1S/C26H36FN7O4/c1-15(2)22(33-23(36)17-9-8-16(3)18(12-17)14-28)25(38)34-11-5-7-20(34)24(37)32-19(21(35)13-27)6-4-10-31-26(29)30/h8-9,12,15,19-20,22H,4-7,10-11,13H2,1-3H3,(H,32,37)(H,33,36)(H4,29,30,31)/t19-,20-,22-/m0/s1
• InChIKey: OJFJYUOMJNWWGC-ONTIZHBOSA-N
• XLogP: 0.69
• 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	529.62
LogP ≤ 5	0.69
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-[(2S)-2-[(3-cyano-4-methylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[(3-cyano-4-methylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide (CID 154984687) is (2S)-1-[(2S)-2-[(3-cyano-4-methylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[(2S)-2-[(3-cyano-4-methylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is Cc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF)C(C)C)cc1C#N.

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

The InChIKey is OJFJYUOMJNWWGC-ONTIZHBOSA-N. The full InChI is InChI=1S/C26H36FN7O4/c1-15(2)22(33-23(36)17-9-8-16(3)18(12-17)14-28)25(38)34-11-5-7-20(34)24(37)32-19(21(35)13-27)6-4-10-31-26(29)30/h8-9,12,15,19-20,22H,4-7,10-11,13H2,1-3H3,(H,32,37)(H,33,36)(H4,29,30,31)/t19-,20-,22-/m0/s1.

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

(2S)-1-[(2S)-2-[(3-cyano-4-methylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 0.69, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[(3-cyano-4-methylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154984687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).