(2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide

C31H36ClN3O5S2 — CID 87165642

IUPAC(2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
SMILESCCCC(=O)N(CCNC(=O)[C@@H](CS)Cc1cccc(Cl)c1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
InChIInChI=1S/C31H36ClN3O5S2/c1-3-7-30(37)35(17-16-33-31(38)26(21-41)18-24-8-6-9-27(32)19-24)20-23-12-14-25(15-13-23)28-10-4-5-11-29(28)42(39,40)34-22(2)36/h4-6,8-15,19,26,41H,3,7,16-18,20-21H2,1-2H3,(H,33,38)(H,34,36)/t26-/m1/s1
InChIKeyBPTPVDPOOFJGGX-AREMUKBSSA-N
MW630.23 g/mol
LogP4.87
Rot. Bonds14

About (2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide

(2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide (PubChem CID 87165642) has the molecular formula C31H36ClN3O5S2 and a molecular weight of 630.23 g/mol. Its IUPAC name is (2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
PubChem CID87165642
Molecular FormulaC31H36ClN3O5S2
Molecular Weight630.23 g/mol
Exact Mass629.18
IUPAC Name(2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
SMILESCCCC(=O)N(CCNC(=O)[C@@H](CS)Cc1cccc(Cl)c1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
InChIInChI=1S/C31H36ClN3O5S2/c1-3-7-30(37)35(17-16-33-31(38)26(21-41)18-24-8-6-9-27(32)19-24)20-23-12-14-25(15-13-23)28-10-4-5-11-29(28)42(39,40)34-22(2)36/h4-6,8-15,19,26,41H,3,7,16-18,20-21H2,1-2H3,(H,33,38)(H,34,36)/t26-/m1/s1
InChIKeyBPTPVDPOOFJGGX-AREMUKBSSA-N
XLogP4.87
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.23
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(2-fluorophenyl)methyl]-3-sulfanylpropanamide
CID 87165669
(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
(2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methylamino]-2-oxoethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
CID 87460748
N-[3-[[3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]butanamide
CID 91395093
(2S)-2-benzyl-N-[2-[butanoyl-[[3-chloro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-3-sulfanylpropanamide
CID 87165622
N-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(2-fluorophenyl)methyl-(2-sulfanylethyl)amino]-3-oxopropyl]butanamide
CID 87165894
(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-[2-[[(2S)-2-cyclohexyl-3-sulfanylpropanoyl]amino]ethyl]butanamide
CID 87165903
(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-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]-N-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide
CID 87165832
N-[3-[[(2S)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]butanamide
CID 87165896

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide?
The IUPAC name of (2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide (CID 87165642) is (2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide?
The canonical SMILES for (2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide is CCCC(=O)N(CCNC(=O)[C@@H](CS)Cc1cccc(Cl)c1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1.
What is the InChIKey of (2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide?
The InChIKey is BPTPVDPOOFJGGX-AREMUKBSSA-N. The full InChI is InChI=1S/C31H36ClN3O5S2/c1-3-7-30(37)35(17-16-33-31(38)26(21-41)18-24-8-6-9-27(32)19-24)20-23-12-14-25(15-13-23)28-10-4-5-11-29(28)42(39,40)34-22(2)36/h4-6,8-15,19,26,41H,3,7,16-18,20-21H2,1-2H3,(H,33,38)(H,34,36)/t26-/m1/s1.
What are the key properties of (2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide?
(2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide has a molecular weight of 630.23 g/mol, XLogP of 4.87, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide is sourced from PubChem (CID 87165642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).