(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[2-[(3-morpholin-4-ylbenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;propane

C28H44FN7O5 — CID 145269848

About (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[2-[(3-morpholin-4-ylbenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;propane

(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[2-[(3-morpholin-4-ylbenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;propane (PubChem CID 145269848) has the molecular formula C28H44FN7O5 and a molecular weight of 577.70 g/mol. Its IUPAC name is (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[2-[(3-morpholin-4-ylbenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;propane.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[2-[(3-morpholin-4-ylbenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;propane
• PubChem CID: 145269848
• Molecular Formula: C28H44FN7O5
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.34
• IUPAC Name: (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[2-[(3-morpholin-4-ylbenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;propane
• SMILES: CCC.NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cccc(N2CCOCC2)c1)C(=O)CF
• InChI: InChI=1S/C25H36FN7O5.C3H8/c26-15-21(34)19(6-2-8-29-25(27)28)31-24(37)20-7-3-9-33(20)22(35)16-30-23(36)17-4-1-5-18(14-17)32-10-12-38-13-11-32;1-3-2/h1,4-5,14,19-20H,2-3,6-13,15-16H2,(H,30,36)(H,31,37)(H4,27,28,29);3H2,1-2H3/t19-,20-;/m0./s1
• InChIKey: MNXYVUWMCRCLDA-FKLPMGAJSA-N
• XLogP: 0.74
• TPSA: 172.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[2-[(3-morpholin-4-ylbenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;propane?

The IUPAC name of (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[2-[(3-morpholin-4-ylbenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;propane (CID 145269848) is (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[2-[(3-morpholin-4-ylbenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;propane.

What is the SMILES notation for (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[2-[(3-morpholin-4-ylbenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;propane?

The canonical SMILES for (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[2-[(3-morpholin-4-ylbenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;propane is CCC.NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cccc(N2CCOCC2)c1)C(=O)CF.

What is the InChIKey of (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[2-[(3-morpholin-4-ylbenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;propane?

The InChIKey is MNXYVUWMCRCLDA-FKLPMGAJSA-N. The full InChI is InChI=1S/C25H36FN7O5.C3H8/c26-15-21(34)19(6-2-8-29-25(27)28)31-24(37)20-7-3-9-33(20)22(35)16-30-23(36)17-4-1-5-18(14-17)32-10-12-38-13-11-32;1-3-2/h1,4-5,14,19-20H,2-3,6-13,15-16H2,(H,30,36)(H,31,37)(H4,27,28,29);3H2,1-2H3/t19-,20-;/m0./s1.

What are the key properties of (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[2-[(3-morpholin-4-ylbenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;propane?

(2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[2-[(3-morpholin-4-ylbenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;propane has a molecular weight of 577.70 g/mol, XLogP of 0.74, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]-1-[2-[(3-morpholin-4-ylbenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;propane is sourced from PubChem (CID 145269848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).