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

C30H27Cl2N3O6 — CID 166802170

IUPAC1-cyclohexyl-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@H](NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)Nc1ccc2c(c1)c(=O)c(C(=O)O)cn2C1CCCCC1
InChIInChI=1S/C30H27Cl2N3O6/c1-16(33-29(38)26-12-11-25(41-26)20-9-7-17(31)13-23(20)32)28(37)34-18-8-10-24-21(14-18)27(36)22(30(39)40)15-35(24)19-5-3-2-4-6-19/h7-16,19H,2-6H2,1H3,(H,33,38)(H,34,37)(H,39,40)/t16-/m0/s1
InChIKeyNUEQEALKRLATJZ-INIZCTEOSA-N
MW596.47 g/mol
LogP6.53
Rot. Bonds7

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

1-cyclohexyl-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid (PubChem CID 166802170) has the molecular formula C30H27Cl2N3O6 and a molecular weight of 596.47 g/mol. Its IUPAC name is 1-cyclohexyl-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid
PubChem CID166802170
Molecular FormulaC30H27Cl2N3O6
Molecular Weight596.47 g/mol
Exact Mass595.13
IUPAC Name1-cyclohexyl-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@H](NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)Nc1ccc2c(c1)c(=O)c(C(=O)O)cn2C1CCCCC1
InChIInChI=1S/C30H27Cl2N3O6/c1-16(33-29(38)26-12-11-25(41-26)20-9-7-17(31)13-23(20)32)28(37)34-18-8-10-24-21(14-18)27(36)22(30(39)40)15-35(24)19-5-3-2-4-6-19/h7-16,19H,2-6H2,1H3,(H,33,38)(H,34,37)(H,39,40)/t16-/m0/s1
InChIKeyNUEQEALKRLATJZ-INIZCTEOSA-N
XLogP6.53
TPSA130.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.47
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclohexyl-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid (CID 166802170) is 1-cyclohexyl-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-cyclohexyl-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid is C[C@H](NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)Nc1ccc2c(c1)c(=O)c(C(=O)O)cn2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is NUEQEALKRLATJZ-INIZCTEOSA-N. The full InChI is InChI=1S/C30H27Cl2N3O6/c1-16(33-29(38)26-12-11-25(41-26)20-9-7-17(31)13-23(20)32)28(37)34-18-8-10-24-21(14-18)27(36)22(30(39)40)15-35(24)19-5-3-2-4-6-19/h7-16,19H,2-6H2,1H3,(H,33,38)(H,34,37)(H,39,40)/t16-/m0/s1.
What are the key properties of 1-cyclohexyl-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid?
1-cyclohexyl-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 596.47 g/mol, XLogP of 6.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-6-[[(2S)-2-[[5-(2,4-dichlorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 166802170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).