1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid

C32H24Cl3N3O6 — CID 161245410

IUPAC1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid
SMILESCc1ccc(Cn2cc(C(=O)O)c(=O)c3cc(NC(=O)[C@H](C)NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)ccc32)cc1Cl
InChIInChI=1S/C32H24Cl3N3O6/c1-16-3-4-18(11-24(16)34)14-38-15-23(32(42)43)29(39)22-13-20(6-8-26(22)38)37-30(40)17(2)36-31(41)28-10-9-27(44-28)21-7-5-19(33)12-25(21)35/h3-13,15,17H,14H2,1-2H3,(H,36,41)(H,37,40)(H,42,43)/t17-/m0/s1
InChIKeySMRJYQLLJUDGJC-KRWDZBQOSA-N
MW652.92 g/mol
LogP7.03
Rot. Bonds8

About 1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid

1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid (PubChem CID 161245410) has the molecular formula C32H24Cl3N3O6 and a molecular weight of 652.92 g/mol. Its IUPAC name is 1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid
PubChem CID161245410
Molecular FormulaC32H24Cl3N3O6
Molecular Weight652.92 g/mol
Exact Mass651.07
IUPAC Name1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid
SMILESCc1ccc(Cn2cc(C(=O)O)c(=O)c3cc(NC(=O)[C@H](C)NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)ccc32)cc1Cl
InChIInChI=1S/C32H24Cl3N3O6/c1-16-3-4-18(11-24(16)34)14-38-15-23(32(42)43)29(39)22-13-20(6-8-26(22)38)37-30(40)17(2)36-31(41)28-10-9-27(44-28)21-7-5-19(33)12-25(21)35/h3-13,15,17H,14H2,1-2H3,(H,36,41)(H,37,40)(H,42,43)/t17-/m0/s1
InChIKeySMRJYQLLJUDGJC-KRWDZBQOSA-N
XLogP7.03
TPSA130.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.92
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid (CID 161245410) is 1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid is Cc1ccc(Cn2cc(C(=O)O)c(=O)c3cc(NC(=O)[C@H](C)NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)ccc32)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is SMRJYQLLJUDGJC-KRWDZBQOSA-N. The full InChI is InChI=1S/C32H24Cl3N3O6/c1-16-3-4-18(11-24(16)34)14-38-15-23(32(42)43)29(39)22-13-20(6-8-26(22)38)37-30(40)17(2)36-31(41)28-10-9-27(44-28)21-7-5-19(33)12-25(21)35/h3-13,15,17H,14H2,1-2H3,(H,36,41)(H,37,40)(H,42,43)/t17-/m0/s1.
What are the key properties of 1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid?
1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 652.92 g/mol, XLogP of 7.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-methylphenyl)methyl]-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 161245410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).