methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

C43H59N9O10S — CID 58606894

About methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (PubChem CID 58606894) has the molecular formula C43H59N9O10S and a molecular weight of 894.06 g/mol. Its IUPAC name is methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
• PubChem CID: 58606894
• Molecular Formula: C43H59N9O10S
• Molecular Weight: 894.06 g/mol
• Exact Mass: 893.41
• IUPAC Name: methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
• SMILES: COC(=O)[C@H](CNC(=O)c1cn(CCCNC(=O)CCC(=O)NCCCOCCCNC(C)=O)c2cc(CNc3nccn3C)ccc2c1=O)NS(=O)(=O)c1c(C)cc(C)cc1C
• InChI: InChI=1S/C43H59N9O10S/c1-28-22-29(2)40(30(3)23-28)63(59,60)50-35(42(58)61-6)26-48-41(57)34-27-52(36-24-32(10-11-33(36)39(34)56)25-49-43-47-17-19-51(43)5)18-7-14-45-37(54)12-13-38(55)46-16-9-21-62-20-8-15-44-31(4)53/h10-11,17,19,22-24,27,35,50H,7-9,12-16,18,20-21,25-26H2,1-6H3,(H,44,53)(H,45,54)(H,46,55)(H,47,49)(H,48,57)/t35-/m0/s1
• InChIKey: AZUYEZZIKBHWJB-DHUJRADRSA-N
• XLogP: 1.86
• TPSA: 249.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.06
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (CID 58606894) is methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is COC(=O)[C@H](CNC(=O)c1cn(CCCNC(=O)CCC(=O)NCCCOCCCNC(C)=O)c2cc(CNc3nccn3C)ccc2c1=O)NS(=O)(=O)c1c(C)cc(C)cc1C.

What is the InChIKey of methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

The InChIKey is AZUYEZZIKBHWJB-DHUJRADRSA-N. The full InChI is InChI=1S/C43H59N9O10S/c1-28-22-29(2)40(30(3)23-28)63(59,60)50-35(42(58)61-6)26-48-41(57)34-27-52(36-24-32(10-11-33(36)39(34)56)25-49-43-47-17-19-51(43)5)18-7-14-45-37(54)12-13-38(55)46-16-9-21-62-20-8-15-44-31(4)53/h10-11,17,19,22-24,27,35,50H,7-9,12-16,18,20-21,25-26H2,1-6H3,(H,44,53)(H,45,54)(H,46,55)(H,47,49)(H,48,57)/t35-/m0/s1.

What are the key properties of methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?

methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate has a molecular weight of 894.06 g/mol, XLogP of 1.86, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[[1-[3-[[4-[3-(3-acetamidopropoxy)propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 58606894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).