6-[[3-[[[4-carboxy-3-[[4-(1-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]methylsulfonyl-methylamino]methyl]phenyl]carbamoyl]cyclohexa-1,5-dien-3-yne-1-carboxylic acid

C34H31N3O9S — CID 123744819

IUPAC6-[[3-[[[4-carboxy-3-[[4-(1-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]methylsulfonyl-methylamino]methyl]phenyl]carbamoyl]cyclohexa-1,5-dien-3-yne-1-carboxylic acid
SMILESCC(CO)c1ccc(NC(=O)c2cc(CS(=O)(=O)N(C)Cc3cccc(NC(=O)c4cc#ccc4C(=O)O)c3)ccc2C(=O)O)cc1
InChIInChI=1S/C34H31N3O9S/c1-21(19-38)24-11-13-25(14-12-24)35-32(40)30-17-23(10-15-29(30)34(43)44)20-47(45,46)37(2)18-22-6-5-7-26(16-22)36-31(39)27-8-3-4-9-28(27)33(41)42/h5-17,21,38H,18-20H2,1-2H3,(H,35,40)(H,36,39)(H,41,42)(H,43,44)
InChIKeyZHZACLNFWKTOMD-UHFFFAOYSA-N
MW657.70 g/mol
LogP4.25
Rot. Bonds13

About 6-[[3-[[[4-carboxy-3-[[4-(1-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]methylsulfonyl-methylamino]methyl]phenyl]carbamoyl]cyclohexa-1,5-dien-3-yne-1-carboxylic acid

6-[[3-[[[4-carboxy-3-[[4-(1-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]methylsulfonyl-methylamino]methyl]phenyl]carbamoyl]cyclohexa-1,5-dien-3-yne-1-carboxylic acid (PubChem CID 123744819) has the molecular formula C34H31N3O9S and a molecular weight of 657.70 g/mol. Its IUPAC name is 6-[[3-[[[4-carboxy-3-[[4-(1-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]methylsulfonyl-methylamino]methyl]phenyl]carbamoyl]cyclohexa-1,5-dien-3-yne-1-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[[[4-carboxy-3-[[4-(1-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]methylsulfonyl-methylamino]methyl]phenyl]carbamoyl]cyclohexa-1,5-dien-3-yne-1-carboxylic acid
PubChem CID123744819
Molecular FormulaC34H31N3O9S
Molecular Weight657.70 g/mol
Exact Mass657.18
IUPAC Name6-[[3-[[[4-carboxy-3-[[4-(1-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]methylsulfonyl-methylamino]methyl]phenyl]carbamoyl]cyclohexa-1,5-dien-3-yne-1-carboxylic acid
SMILESCC(CO)c1ccc(NC(=O)c2cc(CS(=O)(=O)N(C)Cc3cccc(NC(=O)c4cc#ccc4C(=O)O)c3)ccc2C(=O)O)cc1
InChIInChI=1S/C34H31N3O9S/c1-21(19-38)24-11-13-25(14-12-24)35-32(40)30-17-23(10-15-29(30)34(43)44)20-47(45,46)37(2)18-22-6-5-7-26(16-22)36-31(39)27-8-3-4-9-28(27)33(41)42/h5-17,21,38H,18-20H2,1-2H3,(H,35,40)(H,36,39)(H,41,42)(H,43,44)
InChIKeyZHZACLNFWKTOMD-UHFFFAOYSA-N
XLogP4.25
TPSA190.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.70
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 6-[[3-[[[4-carboxy-3-[[4-(1-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]methylsulfonyl-methylamino]methyl]phenyl]carbamoyl]cyclohexa-1,5-dien-3-yne-1-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

Related Compounds

2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid;2-[2-(4-butylphenyl)acetyl]-4-methylbenzoic acid;2-[2-(4-butylphenyl)acetyl]-6-methylbenzoic acid;2-[(4-butylphenyl)carbamoyl]-3-methylbenzoic acid;2-[[3-[[ethylsulfonyl(methyl)amino]methyl]phenyl]carbamoyl]benzoic acid
CID 161422879
2-[2-[3-[[benzylsulfonyl(methyl)amino]methyl]phenyl]acetyl]benzoic acid
CID 157207538
2-(N-methylanilino)-N-[3-(methylsulfonylmethyl)phenyl]benzamide
CID 86872640
2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one
CID 123349577
N-[3-(benzylsulfonylmethyl)phenyl]-2-phenylbenzamide
CID 86961326
N-[3-[[(2S)-butan-2-yl]sulfamoylmethyl]phenyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 97101295
2-[benzyl(methylsulfonyl)amino]-N-phenylbenzamide
CID 1106248
4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid
CID 54173782
[3-(1-hydroxypropan-2-yl)phenyl]urea
CID 117284641
8-[[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897372
N-[3-(diethylaminomethyl)phenyl]-2-phenylbenzamide
CID 38755706
2-(2-amino-2-oxoethyl)sulfanyl-N-[3-[(dimethylamino)methyl]phenyl]benzamide
CID 86932022

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[[[4-carboxy-3-[[4-(1-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]methylsulfonyl-methylamino]methyl]phenyl]carbamoyl]cyclohexa-1,5-dien-3-yne-1-carboxylic acid?
The IUPAC name of 6-[[3-[[[4-carboxy-3-[[4-(1-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]methylsulfonyl-methylamino]methyl]phenyl]carbamoyl]cyclohexa-1,5-dien-3-yne-1-carboxylic acid (CID 123744819) is 6-[[3-[[[4-carboxy-3-[[4-(1-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]methylsulfonyl-methylamino]methyl]phenyl]carbamoyl]cyclohexa-1,5-dien-3-yne-1-carboxylic acid.
What is the SMILES notation for 6-[[3-[[[4-carboxy-3-[[4-(1-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]methylsulfonyl-methylamino]methyl]phenyl]carbamoyl]cyclohexa-1,5-dien-3-yne-1-carboxylic acid?
The canonical SMILES for 6-[[3-[[[4-carboxy-3-[[4-(1-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]methylsulfonyl-methylamino]methyl]phenyl]carbamoyl]cyclohexa-1,5-dien-3-yne-1-carboxylic acid is CC(CO)c1ccc(NC(=O)c2cc(CS(=O)(=O)N(C)Cc3cccc(NC(=O)c4cc#ccc4C(=O)O)c3)ccc2C(=O)O)cc1.
What is the InChIKey of 6-[[3-[[[4-carboxy-3-[[4-(1-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]methylsulfonyl-methylamino]methyl]phenyl]carbamoyl]cyclohexa-1,5-dien-3-yne-1-carboxylic acid?
The InChIKey is ZHZACLNFWKTOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O9S/c1-21(19-38)24-11-13-25(14-12-24)35-32(40)30-17-23(10-15-29(30)34(43)44)20-47(45,46)37(2)18-22-6-5-7-26(16-22)36-31(39)27-8-3-4-9-28(27)33(41)42/h5-17,21,38H,18-20H2,1-2H3,(H,35,40)(H,36,39)(H,41,42)(H,43,44).
What are the key properties of 6-[[3-[[[4-carboxy-3-[[4-(1-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]methylsulfonyl-methylamino]methyl]phenyl]carbamoyl]cyclohexa-1,5-dien-3-yne-1-carboxylic acid?
6-[[3-[[[4-carboxy-3-[[4-(1-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]methylsulfonyl-methylamino]methyl]phenyl]carbamoyl]cyclohexa-1,5-dien-3-yne-1-carboxylic acid has a molecular weight of 657.70 g/mol, XLogP of 4.25, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[[[4-carboxy-3-[[4-(1-hydroxypropan-2-yl)phenyl]carbamoyl]phenyl]methylsulfonyl-methylamino]methyl]phenyl]carbamoyl]cyclohexa-1,5-dien-3-yne-1-carboxylic acid is sourced from PubChem (CID 123744819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).