(2S)-4-[3-(benzylsulfonylamino)-2,6-dichlorophenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid

C28H27Cl2N3O6S — CID 167674096

IUPAC(2S)-4-[3-(benzylsulfonylamino)-2,6-dichlorophenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
SMILESO=C(NC[C@H](CC(=O)c1c(Cl)ccc(NS(=O)(=O)Cc2ccccc2)c1Cl)C(=O)O)N[C@@H]1CCc2ccccc21
InChIInChI=1S/C28H27Cl2N3O6S/c29-21-11-13-23(33-40(38,39)16-17-6-2-1-3-7-17)26(30)25(21)24(34)14-19(27(35)36)15-31-28(37)32-22-12-10-18-8-4-5-9-20(18)22/h1-9,11,13,19,22,33H,10,12,14-16H2,(H,35,36)(H2,31,32,37)/t19-,22+/m0/s1
InChIKeyUOFZNEKTDRMMIX-SIKLNZKXSA-N
MW604.51 g/mol
LogP5.20
Rot. Bonds11

About (2S)-4-[3-(benzylsulfonylamino)-2,6-dichlorophenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid

(2S)-4-[3-(benzylsulfonylamino)-2,6-dichlorophenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid (PubChem CID 167674096) has the molecular formula C28H27Cl2N3O6S and a molecular weight of 604.51 g/mol. Its IUPAC name is (2S)-4-[3-(benzylsulfonylamino)-2,6-dichlorophenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[3-(benzylsulfonylamino)-2,6-dichlorophenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
PubChem CID167674096
Molecular FormulaC28H27Cl2N3O6S
Molecular Weight604.51 g/mol
Exact Mass603.10
IUPAC Name(2S)-4-[3-(benzylsulfonylamino)-2,6-dichlorophenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
SMILESO=C(NC[C@H](CC(=O)c1c(Cl)ccc(NS(=O)(=O)Cc2ccccc2)c1Cl)C(=O)O)N[C@@H]1CCc2ccccc21
InChIInChI=1S/C28H27Cl2N3O6S/c29-21-11-13-23(33-40(38,39)16-17-6-2-1-3-7-17)26(30)25(21)24(34)14-19(27(35)36)15-31-28(37)32-22-12-10-18-8-4-5-9-20(18)22/h1-9,11,13,19,22,33H,10,12,14-16H2,(H,35,36)(H2,31,32,37)/t19-,22+/m0/s1
InChIKeyUOFZNEKTDRMMIX-SIKLNZKXSA-N
XLogP5.20
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.51
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-4-[3-(benzylsulfonylamino)-2,6-dichlorophenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic 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

(2S)-4-[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]-methylamino]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
CID 167621893
(2S)-4-(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl)-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
CID 167698469
(2S)-4-[2,6-dichloro-4-(4-phenylimidazol-1-yl)phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
CID 167660413
4-[2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2-[(2,3-dihydro-1H-inden-1-ylcarbamoylamino)methyl]-4-oxobutanoic acid
CID 167663746
(2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
CID 157035531
(2S)-2-[[3-[[2-(2-amino-4-pyridinyl)acetyl]amino]-2,6-dichlorobenzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 157035647
(2S)-2-amino-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 70945803
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-1-yl)urea
CID 110887524
2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 166506972
3-amino-2,6-dichloro-N-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]ethyl]benzamide
CID 167266234
benzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate
CID 157035661
2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 157035829

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(benzylsulfonylamino)-2,6-dichlorophenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[3-(benzylsulfonylamino)-2,6-dichlorophenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid (CID 167674096) is (2S)-4-[3-(benzylsulfonylamino)-2,6-dichlorophenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[3-(benzylsulfonylamino)-2,6-dichlorophenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[3-(benzylsulfonylamino)-2,6-dichlorophenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid is O=C(NC[C@H](CC(=O)c1c(Cl)ccc(NS(=O)(=O)Cc2ccccc2)c1Cl)C(=O)O)N[C@@H]1CCc2ccccc21.
What is the InChIKey of (2S)-4-[3-(benzylsulfonylamino)-2,6-dichlorophenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid?
The InChIKey is UOFZNEKTDRMMIX-SIKLNZKXSA-N. The full InChI is InChI=1S/C28H27Cl2N3O6S/c29-21-11-13-23(33-40(38,39)16-17-6-2-1-3-7-17)26(30)25(21)24(34)14-19(27(35)36)15-31-28(37)32-22-12-10-18-8-4-5-9-20(18)22/h1-9,11,13,19,22,33H,10,12,14-16H2,(H,35,36)(H2,31,32,37)/t19-,22+/m0/s1.
What are the key properties of (2S)-4-[3-(benzylsulfonylamino)-2,6-dichlorophenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid?
(2S)-4-[3-(benzylsulfonylamino)-2,6-dichlorophenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid has a molecular weight of 604.51 g/mol, XLogP of 5.20, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(benzylsulfonylamino)-2,6-dichlorophenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 167674096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).