2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid

C30H36N6O7S — CID 20728837

IUPAC2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
SMILESCCCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C30H36N6O7S/c1-5-6-11-43-21-12-18(2)27(19(3)13-21)44(41,42)35-24(29(39)40)16-33-28(38)23-17-36(4)25-14-20(7-8-22(25)26(23)37)15-34-30-31-9-10-32-30/h7-10,12-14,17,24,35H,5-6,11,15-16H2,1-4H3,(H,33,38)(H,39,40)(H2,31,32,34)
InChIKeyAVUQIBHNTBWKOP-UHFFFAOYSA-N
MW624.72 g/mol
LogP2.83
Rot. Bonds14

About 2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid

2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 20728837) has the molecular formula C30H36N6O7S and a molecular weight of 624.72 g/mol. Its IUPAC name is 2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
PubChem CID20728837
Molecular FormulaC30H36N6O7S
Molecular Weight624.72 g/mol
Exact Mass624.24
IUPAC Name2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
SMILESCCCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1
InChIInChI=1S/C30H36N6O7S/c1-5-6-11-43-21-12-18(2)27(19(3)13-21)44(41,42)35-24(29(39)40)16-33-28(38)23-17-36(4)25-14-20(7-8-22(25)26(23)37)15-34-30-31-9-10-32-30/h7-10,12-14,17,24,35H,5-6,11,15-16H2,1-4H3,(H,33,38)(H,39,40)(H2,31,32,34)
InChIKeyAVUQIBHNTBWKOP-UHFFFAOYSA-N
XLogP2.83
TPSA184.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.72
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid (CID 20728837) is 2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid is CCCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.
What is the InChIKey of 2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?
The InChIKey is AVUQIBHNTBWKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O7S/c1-5-6-11-43-21-12-18(2)27(19(3)13-21)44(41,42)35-24(29(39)40)16-33-28(38)23-17-36(4)25-14-20(7-8-22(25)26(23)37)15-34-30-31-9-10-32-30/h7-10,12-14,17,24,35H,5-6,11,15-16H2,1-4H3,(H,33,38)(H,39,40)(H2,31,32,34).
What are the key properties of 2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?
2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 624.72 g/mol, XLogP of 2.83, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxy-2,6-dimethylphenyl)sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20728837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).