3-[[1-[3-[[4-[3-[3-(methylamino)propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C41H57N9O9S — CID 20614179

IUPAC3-[[1-[3-[[4-[3-[3-(methylamino)propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCNCCCOCCCNC(=O)CCC(=O)NCCCn1cc(C(=O)NCC(NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)c(=O)c2ccc(CNc3nccn3C)cc21
InChIInChI=1S/C41H57N9O9S/c1-27-21-28(2)38(29(3)22-27)60(57,58)48-33(40(55)56)25-46-39(54)32-26-50(34-23-30(9-10-31(34)37(32)53)24-47-41-45-16-18-49(41)5)17-6-14-43-35(51)11-12-36(52)44-15-8-20-59-19-7-13-42-4/h9-10,16,18,21-23,26,33,42,48H,6-8,11-15,17,19-20,24-25H2,1-5H3,(H,43,51)(H,44,52)(H,45,47)(H,46,54)(H,55,56)
InChIKeyFFCZMIHEDMBFTE-UHFFFAOYSA-N
MW852.03 g/mol
LogP1.85
Rot. Bonds25

About 3-[[1-[3-[[4-[3-[3-(methylamino)propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

3-[[1-[3-[[4-[3-[3-(methylamino)propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 20614179) has the molecular formula C41H57N9O9S and a molecular weight of 852.03 g/mol. Its IUPAC name is 3-[[1-[3-[[4-[3-[3-(methylamino)propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[3-[[4-[3-[3-(methylamino)propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID20614179
Molecular FormulaC41H57N9O9S
Molecular Weight852.03 g/mol
Exact Mass851.40
IUPAC Name3-[[1-[3-[[4-[3-[3-(methylamino)propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCNCCCOCCCNC(=O)CCC(=O)NCCCn1cc(C(=O)NCC(NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)c(=O)c2ccc(CNc3nccn3C)cc21
InChIInChI=1S/C41H57N9O9S/c1-27-21-28(2)38(29(3)22-27)60(57,58)48-33(40(55)56)25-46-39(54)32-26-50(34-23-30(9-10-31(34)37(32)53)24-47-41-45-16-18-49(41)5)17-6-14-43-35(51)11-12-36(52)44-15-8-20-59-19-7-13-42-4/h9-10,16,18,21-23,26,33,42,48H,6-8,11-15,17,19-20,24-25H2,1-5H3,(H,43,51)(H,44,52)(H,45,47)(H,46,54)(H,55,56)
InChIKeyFFCZMIHEDMBFTE-UHFFFAOYSA-N
XLogP1.85
TPSA243.88 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.03
LogP ≤ 51.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[[1-[3-[[4-[3-[3-(methylamino)propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-[[4-[3-[3-(methylamino)propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[[1-[3-[[4-[3-[3-(methylamino)propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 20614179) is 3-[[1-[3-[[4-[3-[3-(methylamino)propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]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-(methylamino)propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[1-[3-[[4-[3-[3-(methylamino)propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is CNCCCOCCCNC(=O)CCC(=O)NCCCn1cc(C(=O)NCC(NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)c(=O)c2ccc(CNc3nccn3C)cc21.
What is the InChIKey of 3-[[1-[3-[[4-[3-[3-(methylamino)propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is FFCZMIHEDMBFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57N9O9S/c1-27-21-28(2)38(29(3)22-27)60(57,58)48-33(40(55)56)25-46-39(54)32-26-50(34-23-30(9-10-31(34)37(32)53)24-47-41-45-16-18-49(41)5)17-6-14-43-35(51)11-12-36(52)44-15-8-20-59-19-7-13-42-4/h9-10,16,18,21-23,26,33,42,48H,6-8,11-15,17,19-20,24-25H2,1-5H3,(H,43,51)(H,44,52)(H,45,47)(H,46,54)(H,55,56).
What are the key properties of 3-[[1-[3-[[4-[3-[3-(methylamino)propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
3-[[1-[3-[[4-[3-[3-(methylamino)propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 852.03 g/mol, XLogP of 1.85, 25 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-[[4-[3-[3-(methylamino)propoxy]propylamino]-4-oxobutanoyl]amino]propyl]-7-[[(1-methylimidazol-2-yl)amino]methyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 20614179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).