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

C32H37ClFN3O6S2 — CID 87165870

IUPAC(2S)-N-[2-[butanoyl-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
SMILESCCCC(=O)N(CCNC(=O)[C@@H](CS)Cc1cccc(Cl)c1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)[C@H](C)O)cc1F
InChIInChI=1S/C32H37ClFN3O6S2/c1-3-7-30(39)37(15-14-35-32(41)25(20-44)16-22-8-6-9-26(33)17-22)19-24-13-12-23(18-28(24)34)27-10-4-5-11-29(27)45(42,43)36-31(40)21(2)38/h4-6,8-13,17-18,21,25,38,44H,3,7,14-16,19-20H2,1-2H3,(H,35,41)(H,36,40)/t21-,25+/m0/s1
InChIKeyGKGFEOGNWPKKSA-SQJMNOBHSA-N
MW678.25 g/mol
LogP4.37
Rot. Bonds15

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

(2S)-N-[2-[butanoyl-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide (PubChem CID 87165870) has the molecular formula C32H37ClFN3O6S2 and a molecular weight of 678.25 g/mol. Its IUPAC name is (2S)-N-[2-[butanoyl-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-[butanoyl-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
PubChem CID87165870
Molecular FormulaC32H37ClFN3O6S2
Molecular Weight678.25 g/mol
Exact Mass677.18
IUPAC Name(2S)-N-[2-[butanoyl-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
SMILESCCCC(=O)N(CCNC(=O)[C@@H](CS)Cc1cccc(Cl)c1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)[C@H](C)O)cc1F
InChIInChI=1S/C32H37ClFN3O6S2/c1-3-7-30(39)37(15-14-35-32(41)25(20-44)16-22-8-6-9-26(33)17-22)19-24-13-12-23(18-28(24)34)27-10-4-5-11-29(27)45(42,43)36-31(40)21(2)38/h4-6,8-13,17-18,21,25,38,44H,3,7,14-16,19-20H2,1-2H3,(H,35,41)(H,36,40)/t21-,25+/m0/s1
InChIKeyGKGFEOGNWPKKSA-SQJMNOBHSA-N
XLogP4.37
TPSA132.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.25
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[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
(2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
CID 87165642
N-[3-[[(2R)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide
CID 91149317
N-[[2-fluoro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(4-methyl-1-sulfanylpentan-2-yl)amino]-3-oxopropyl]butanamide
CID 91590615
(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-[[3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]butanamide
CID 91395093
N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl-butanoylamino]ethyl]-2-[(2-fluorophenyl)methyl]-3-sulfanylpropanamide
CID 87165669
(2S)-N-[2-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl-pentanoylamino]ethyl]-4-methyl-2-(sulfanylmethyl)pentanamide
CID 87165861
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-[[(2R)-2-cyclohexyl-2-sulfanylethyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide
CID 90729959
(2S)-N-[2-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methylamino]-2-oxoethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
CID 87460748

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[butanoyl-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide?
The IUPAC name of (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) is (2S)-N-[2-[butanoyl-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[2-[butanoyl-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide?
The canonical SMILES for (2S)-N-[2-[butanoyl-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide is CCCC(=O)N(CCNC(=O)[C@@H](CS)Cc1cccc(Cl)c1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)[C@H](C)O)cc1F.
What is the InChIKey of (2S)-N-[2-[butanoyl-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide?
The InChIKey is GKGFEOGNWPKKSA-SQJMNOBHSA-N. The full InChI is InChI=1S/C32H37ClFN3O6S2/c1-3-7-30(39)37(15-14-35-32(41)25(20-44)16-22-8-6-9-26(33)17-22)19-24-13-12-23(18-28(24)34)27-10-4-5-11-29(27)45(42,43)36-31(40)21(2)38/h4-6,8-13,17-18,21,25,38,44H,3,7,14-16,19-20H2,1-2H3,(H,35,41)(H,36,40)/t21-,25+/m0/s1.
What are the key properties of (2S)-N-[2-[butanoyl-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide?
(2S)-N-[2-[butanoyl-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide has a molecular weight of 678.25 g/mol, XLogP of 4.37, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[butanoyl-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide is sourced from PubChem (CID 87165870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).