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

C24H34F2N6O4 — CID 126679954

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

(2S)-N-[(3R)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 126679954) has the molecular formula C24H34F2N6O4 and a molecular weight of 508.57 g/mol. Its IUPAC name is (2S)-N-[(3R)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 126679954
• Molecular Formula: C24H34F2N6O4
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.26
• IUPAC Name: (2S)-N-[(3R)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)CF
• InChI: InChI=1S/C24H34F2N6O4/c1-14(2)20(31-21(34)15-7-9-16(26)10-8-15)23(36)32-12-4-6-18(32)22(35)30-17(19(33)13-25)5-3-11-29-24(27)28/h7-10,14,17-18,20H,3-6,11-13H2,1-2H3,(H,30,35)(H,31,34)(H4,27,28,29)/t17-,18+,20+/m1/s1
• InChIKey: IBHHSWYTFWCPPC-HBFSDRIKSA-N
• XLogP: 0.65
• TPSA: 159.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	0.65
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)-N-[(3R)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(3R)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 126679954) is (2S)-N-[(3R)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is IBHHSWYTFWCPPC-HBFSDRIKSA-N. The full InChI is InChI=1S/C24H34F2N6O4/c1-14(2)20(31-21(34)15-7-9-16(26)10-8-15)23(36)32-12-4-6-18(32)22(35)30-17(19(33)13-25)5-3-11-29-24(27)28/h7-10,14,17-18,20H,3-6,11-13H2,1-2H3,(H,30,35)(H,31,34)(H4,27,28,29)/t17-,18+,20+/m1/s1.

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

(2S)-N-[(3R)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 508.57 g/mol, XLogP of 0.65, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126679954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).