(2S)-2-benzyl-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide

C32H38ClN3O6S2 — CID 87165622

IUPAC(2S)-2-benzyl-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide
SMILESCCCC(=O)N(CCNC(=O)[C@@H](CS)Cc1ccccc1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)[C@H](C)O)c(Cl)c1
InChIInChI=1S/C32H38ClN3O6S2/c1-3-9-30(38)36(17-16-34-32(40)25(21-43)18-23-10-5-4-6-11-23)20-24-14-15-26(28(33)19-24)27-12-7-8-13-29(27)44(41,42)35-31(39)22(2)37/h4-8,10-15,19,22,25,37,43H,3,9,16-18,20-21H2,1-2H3,(H,34,40)(H,35,39)/t22-,25+/m0/s1
InChIKeyWLCDSHJZHDPBAE-WIOPSUGQSA-N
MW660.26 g/mol
LogP4.23
Rot. Bonds15

About (2S)-2-benzyl-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide

(2S)-2-benzyl-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide (PubChem CID 87165622) has the molecular formula C32H38ClN3O6S2 and a molecular weight of 660.26 g/mol. Its IUPAC name is (2S)-2-benzyl-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-2-benzyl-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide
PubChem CID87165622
Molecular FormulaC32H38ClN3O6S2
Molecular Weight660.26 g/mol
Exact Mass659.19
IUPAC Name(2S)-2-benzyl-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide
SMILESCCCC(=O)N(CCNC(=O)[C@@H](CS)Cc1ccccc1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)[C@H](C)O)c(Cl)c1
InChIInChI=1S/C32H38ClN3O6S2/c1-3-9-30(38)36(17-16-34-32(40)25(21-43)18-23-10-5-4-6-11-23)20-24-14-15-26(28(33)19-24)27-12-7-8-13-29(27)44(41,42)35-31(39)22(2)37/h4-8,10-15,19,22,25,37,43H,3,9,16-18,20-21H2,1-2H3,(H,34,40)(H,35,39)/t22-,25+/m0/s1
InChIKeyWLCDSHJZHDPBAE-WIOPSUGQSA-N
XLogP4.23
TPSA132.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.26
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-benzyl-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide 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)-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-2-[(2-fluorophenyl)methyl]-3-sulfanylpropanamide
CID 87165721
N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-oxo-3-[(3-phenyl-2-sulfanylpropyl)amino]propyl]butanamide
CID 90852445
(2S)-2-benzyl-N-[2-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methylamino]ethyl]-3-sulfanylpropanamide;pentanoic acid
CID 172734153
N-[2-[[(2S)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide
CID 91266390
N-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]-N-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide
CID 87165832
(2S)-N-[2-[butanoyl-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
CID 87165870
N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[[3-(2-fluorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide
CID 90891883
N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[2-[[(2S)-2-cyclohexyl-3-sulfanylpropanoyl]amino]ethyl]butanamide
CID 87165903
(2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
CID 87165642
(2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
CID 87165861
N-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[3-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropyl]amino]propyl]pentanamide
CID 90720501
N-[3-[[3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]butanamide
CID 91395093

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide?
The IUPAC name of (2S)-2-benzyl-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide (CID 87165622) is (2S)-2-benzyl-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide.
What is the SMILES notation for (2S)-2-benzyl-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide?
The canonical SMILES for (2S)-2-benzyl-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide is CCCC(=O)N(CCNC(=O)[C@@H](CS)Cc1ccccc1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)[C@H](C)O)c(Cl)c1.
What is the InChIKey of (2S)-2-benzyl-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide?
The InChIKey is WLCDSHJZHDPBAE-WIOPSUGQSA-N. The full InChI is InChI=1S/C32H38ClN3O6S2/c1-3-9-30(38)36(17-16-34-32(40)25(21-43)18-23-10-5-4-6-11-23)20-24-14-15-26(28(33)19-24)27-12-7-8-13-29(27)44(41,42)35-31(39)22(2)37/h4-8,10-15,19,22,25,37,43H,3,9,16-18,20-21H2,1-2H3,(H,34,40)(H,35,39)/t22-,25+/m0/s1.
What are the key properties of (2S)-2-benzyl-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide?
(2S)-2-benzyl-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide has a molecular weight of 660.26 g/mol, XLogP of 4.23, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide is sourced from PubChem (CID 87165622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).