3-[[1-[3-[[4-[3-(3-aminopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid

C39H51N9O9S — CID 74010280

About 3-[[1-[3-[[4-[3-(3-aminopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid

3-[[1-[3-[[4-[3-(3-aminopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid (PubChem CID 74010280) has the molecular formula C39H51N9O9S and a molecular weight of 821.96 g/mol. Its IUPAC name is 3-[[1-[3-[[4-[3-(3-aminopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[3-[[4-[3-(3-aminopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid
• PubChem CID: 74010280
• Molecular Formula: C39H51N9O9S
• Molecular Weight: 821.96 g/mol
• Exact Mass: 821.35
• IUPAC Name: 3-[[1-[3-[[4-[3-(3-aminopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)N=C(CNC(=O)c2cn(CCCNC(=O)CCC(=O)NCCCOCCCN)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1
• InChI: InChI=1S/C39H51N9O9S/c1-25-19-26(2)36(27(3)20-25)58(55,56)47-31(38(53)54)23-45-37(52)30-24-48(32-21-28(7-8-29(32)35(30)51)22-46-39-43-14-15-44-39)16-5-12-41-33(49)9-10-34(50)42-13-6-18-57-17-4-11-40/h7-8,14-15,19-21,24H,4-6,9-13,16-18,22-23,40H2,1-3H3,(H,41,49)(H,42,50)(H,45,52)(H,53,54)(H2,43,44,46)
• InChIKey: ZCTPUDMBDSGKGD-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 269.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.96
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-[[4-[3-(3-aminopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid?

The IUPAC name of 3-[[1-[3-[[4-[3-(3-aminopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid (CID 74010280) is 3-[[1-[3-[[4-[3-(3-aminopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid.

What is the SMILES notation for 3-[[1-[3-[[4-[3-(3-aminopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid?

The canonical SMILES for 3-[[1-[3-[[4-[3-(3-aminopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid is Cc1cc(C)c(S(=O)(=O)N=C(CNC(=O)c2cn(CCCNC(=O)CCC(=O)NCCCOCCCN)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.

What is the InChIKey of 3-[[1-[3-[[4-[3-(3-aminopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid?

The InChIKey is ZCTPUDMBDSGKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N9O9S/c1-25-19-26(2)36(27(3)20-25)58(55,56)47-31(38(53)54)23-45-37(52)30-24-48(32-21-28(7-8-29(32)35(30)51)22-46-39-43-14-15-44-39)16-5-12-41-33(49)9-10-34(50)42-13-6-18-57-17-4-11-40/h7-8,14-15,19-21,24H,4-6,9-13,16-18,22-23,40H2,1-3H3,(H,41,49)(H,42,50)(H,45,52)(H,53,54)(H2,43,44,46).

What are the key properties of 3-[[1-[3-[[4-[3-(3-aminopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid?

3-[[1-[3-[[4-[3-(3-aminopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid has a molecular weight of 821.96 g/mol, XLogP of 2.06, 23 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[3-[[4-[3-(3-aminopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-(2,4,6-trimethylphenyl)sulfonyliminopropanoic acid is sourced from PubChem (CID 74010280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).