(2S)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]pyrrolidine-2-carboxamide

C28H37FN6O4 — CID 135315109

About (2S)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 135315109) has the molecular formula C28H37FN6O4 and a molecular weight of 540.64 g/mol. Its IUPAC name is (2S)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 135315109
• Molecular Formula: C28H37FN6O4
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.29
• IUPAC Name: (2S)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C(NC(=O)c1cccc2ccccc12)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)CF
• InChI: InChI=1S/C28H37FN6O4/c1-17(2)24(34-25(37)20-11-5-9-18-8-3-4-10-19(18)20)27(39)35-15-7-13-22(35)26(38)33-21(23(36)16-29)12-6-14-32-28(30)31/h3-5,8-11,17,21-22,24H,6-7,12-16H2,1-2H3,(H,33,38)(H,34,37)(H4,30,31,32)/t21?,22-,24?/m0/s1
• InChIKey: KXKJCINFNPNEIJ-MHIUNMELSA-N
• XLogP: 1.66
• TPSA: 159.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	1.66
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-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]pyrrolidine-2-carboxamide (CID 135315109) is (2S)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]pyrrolidine-2-carboxamide is CC(C)C(NC(=O)c1cccc2ccccc12)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)CF.

What is the InChIKey of (2S)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is KXKJCINFNPNEIJ-MHIUNMELSA-N. The full InChI is InChI=1S/C28H37FN6O4/c1-17(2)24(34-25(37)20-11-5-9-18-8-3-4-10-19(18)20)27(39)35-15-7-13-22(35)26(38)33-21(23(36)16-29)12-6-14-32-28(30)31/h3-5,8-11,17,21-22,24H,6-7,12-16H2,1-2H3,(H,33,38)(H,34,37)(H4,30,31,32)/t21?,22-,24?/m0/s1.

What are the key properties of (2S)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 540.64 g/mol, XLogP of 1.66, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[3-methyl-2-(naphthalene-1-carbonylamino)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135315109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).