N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-3-carboxamide

C25H32FN7O4 — CID 155418176

About N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-3-carboxamide

N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-3-carboxamide (PubChem CID 155418176) has the molecular formula C25H32FN7O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-3-carboxamide
• PubChem CID: 155418176
• Molecular Formula: C25H32FN7O4
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.25
• IUPAC Name: N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-3-carboxamide
• SMILES: C[C@H](NC(=O)c1cnc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
• InChI: InChI=1S/C25H32FN7O4/c1-15(31-22(35)17-12-16-6-2-3-7-18(16)30-14-17)24(37)33-11-5-9-20(33)23(36)32-19(21(34)13-26)8-4-10-29-25(27)28/h2-3,6-7,12,14-15,19-20H,4-5,8-11,13H2,1H3,(H,31,35)(H,32,36)(H4,27,28,29)/t15-,19-,20-/m0/s1
• InChIKey: ZLEVLKSBYCJHLW-YSSFQJQWSA-N
• XLogP: 0.42
• TPSA: 172.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	0.42
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 N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-3-carboxamide?

The IUPAC name of N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-3-carboxamide (CID 155418176) is N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-3-carboxamide is C[C@H](NC(=O)c1cnc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF.

What is the InChIKey of N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-3-carboxamide?

The InChIKey is ZLEVLKSBYCJHLW-YSSFQJQWSA-N. The full InChI is InChI=1S/C25H32FN7O4/c1-15(31-22(35)17-12-16-6-2-3-7-18(16)30-14-17)24(37)33-11-5-9-20(33)23(36)32-19(21(34)13-26)8-4-10-29-25(27)28/h2-3,6-7,12,14-15,19-20H,4-5,8-11,13H2,1H3,(H,31,35)(H,32,36)(H4,27,28,29)/t15-,19-,20-/m0/s1.

What are the key properties of N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-3-carboxamide?

N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-3-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 0.42, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-3-carboxamide is sourced from PubChem (CID 155418176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).