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

C41H55N9O10S — CID 20617720

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

3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 20617720) has the molecular formula C41H55N9O10S and a molecular weight of 866.01 g/mol. Its IUPAC name is 3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 20617720
• Molecular Formula: C41H55N9O10S
• Molecular Weight: 866.01 g/mol
• Exact Mass: 865.38
• IUPAC Name: 3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• SMILES: CC(=O)NCCCOCCCNC(=O)CCC(=O)NCCCn1cc(C(=O)NCC(NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)c(=O)c2ccc(CNc3ncc[nH]3)cc21
• InChI: InChI=1S/C41H55N9O10S/c1-26-20-27(2)38(28(3)21-26)61(58,59)49-33(40(56)57)24-47-39(55)32-25-50(34-22-30(8-9-31(34)37(32)54)23-48-41-45-15-16-46-41)17-5-12-43-35(52)10-11-36(53)44-14-7-19-60-18-6-13-42-29(4)51/h8-9,15-16,20-22,25,33,49H,5-7,10-14,17-19,23-24H2,1-4H3,(H,42,51)(H,43,52)(H,44,53)(H,47,55)(H,56,57)(H2,45,46,48)
• InChIKey: UAOYHOVPMOJFHD-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 271.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.01
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 20617720) is 3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

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

The canonical SMILES for 3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is CC(=O)NCCCOCCCNC(=O)CCC(=O)NCCCn1cc(C(=O)NCC(NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)c(=O)c2ccc(CNc3ncc[nH]3)cc21.

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

The InChIKey is UAOYHOVPMOJFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N9O10S/c1-26-20-27(2)38(28(3)21-26)61(58,59)49-33(40(56)57)24-47-39(55)32-25-50(34-22-30(8-9-31(34)37(32)54)23-48-41-45-15-16-46-41)17-5-12-43-35(52)10-11-36(53)44-14-7-19-60-18-6-13-42-29(4)51/h8-9,15-16,20-22,25,33,49H,5-7,10-14,17-19,23-24H2,1-4H3,(H,42,51)(H,43,52)(H,44,53)(H,47,55)(H,56,57)(H2,45,46,48).

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

3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 866.01 g/mol, XLogP of 1.76, 25 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 20617720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).