6-[5-(1-aminoethylideneamino)pentanoylamino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxo-10-(prop-2-enoxycarbonylamino)decanoic acid

C32H48N6O9S — CID 160543530

About 6-[5-(1-aminoethylideneamino)pentanoylamino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxo-10-(prop-2-enoxycarbonylamino)decanoic acid

6-[5-(1-aminoethylideneamino)pentanoylamino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxo-10-(prop-2-enoxycarbonylamino)decanoic acid (PubChem CID 160543530) has the molecular formula C32H48N6O9S and a molecular weight of 692.84 g/mol. Its IUPAC name is 6-[5-(1-aminoethylideneamino)pentanoylamino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxo-10-(prop-2-enoxycarbonylamino)decanoic acid.

Molecular Properties

• Compound Name: 6-[5-(1-aminoethylideneamino)pentanoylamino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxo-10-(prop-2-enoxycarbonylamino)decanoic acid
• PubChem CID: 160543530
• Molecular Formula: C32H48N6O9S
• Molecular Weight: 692.84 g/mol
• Exact Mass: 692.32
• IUPAC Name: 6-[5-(1-aminoethylideneamino)pentanoylamino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxo-10-(prop-2-enoxycarbonylamino)decanoic acid
• SMILES: C=CCOC(=O)NCCCCC(NC(=O)CCCC/N=C(\C)N)C(=O)CCC(NC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C32H48N6O9S/c1-3-22-47-32(44)35-20-9-7-14-25(36-29(40)16-8-10-19-34-23(2)33)28(39)18-17-26(31(42)43)37-30(41)27-15-11-21-38(27)48(45,46)24-12-5-4-6-13-24/h3-6,12-13,25-27H,1,7-11,14-22H2,2H3,(H2,33,34)(H,35,44)(H,36,40)(H,37,41)(H,42,43)
• InChIKey: QXCNWKMCXZZZRX-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 226.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.84
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-(1-aminoethylideneamino)pentanoylamino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxo-10-(prop-2-enoxycarbonylamino)decanoic acid?

The IUPAC name of 6-[5-(1-aminoethylideneamino)pentanoylamino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxo-10-(prop-2-enoxycarbonylamino)decanoic acid (CID 160543530) is 6-[5-(1-aminoethylideneamino)pentanoylamino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxo-10-(prop-2-enoxycarbonylamino)decanoic acid.

What is the SMILES notation for 6-[5-(1-aminoethylideneamino)pentanoylamino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxo-10-(prop-2-enoxycarbonylamino)decanoic acid?

The canonical SMILES for 6-[5-(1-aminoethylideneamino)pentanoylamino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxo-10-(prop-2-enoxycarbonylamino)decanoic acid is C=CCOC(=O)NCCCCC(NC(=O)CCCC/N=C(\C)N)C(=O)CCC(NC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(=O)O.

What is the InChIKey of 6-[5-(1-aminoethylideneamino)pentanoylamino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxo-10-(prop-2-enoxycarbonylamino)decanoic acid?

The InChIKey is QXCNWKMCXZZZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N6O9S/c1-3-22-47-32(44)35-20-9-7-14-25(36-29(40)16-8-10-19-34-23(2)33)28(39)18-17-26(31(42)43)37-30(41)27-15-11-21-38(27)48(45,46)24-12-5-4-6-13-24/h3-6,12-13,25-27H,1,7-11,14-22H2,2H3,(H2,33,34)(H,35,44)(H,36,40)(H,37,41)(H,42,43).

What are the key properties of 6-[5-(1-aminoethylideneamino)pentanoylamino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxo-10-(prop-2-enoxycarbonylamino)decanoic acid?

6-[5-(1-aminoethylideneamino)pentanoylamino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxo-10-(prop-2-enoxycarbonylamino)decanoic acid has a molecular weight of 692.84 g/mol, XLogP of 1.87, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(1-aminoethylideneamino)pentanoylamino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-5-oxo-10-(prop-2-enoxycarbonylamino)decanoic acid is sourced from PubChem (CID 160543530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).