N-[3-[[(2R)-2-cyclohexyl-2-sulfanylethyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide

C32H44FN3O6S2 — CID 90729959

IUPACN-[3-[[(2R)-2-cyclohexyl-2-sulfanylethyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide
SMILESCCCCC(=O)N(CCC(=O)NC[C@H](S)C1CCCCC1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)[C@H](C)O)cc1F
InChIInChI=1S/C32H44FN3O6S2/c1-3-4-14-31(39)36(18-17-30(38)34-20-28(43)23-10-6-5-7-11-23)21-25-16-15-24(19-27(25)33)26-12-8-9-13-29(26)44(41,42)35-32(40)22(2)37/h8-9,12-13,15-16,19,22-23,28,37,43H,3-7,10-11,14,17-18,20-21H2,1-2H3,(H,34,38)(H,35,40)/t22-,28-/m0/s1
InChIKeyINOZVNBOXXJQSC-DWACAAAGSA-N
MW649.85 g/mol
LogP4.58
Rot. Bonds15

About N-[3-[[(2R)-2-cyclohexyl-2-sulfanylethyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide

N-[3-[[(2R)-2-cyclohexyl-2-sulfanylethyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide (PubChem CID 90729959) has the molecular formula C32H44FN3O6S2 and a molecular weight of 649.85 g/mol. Its IUPAC name is N-[3-[[(2R)-2-cyclohexyl-2-sulfanylethyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide.

Molecular Properties

Compound NameN-[3-[[(2R)-2-cyclohexyl-2-sulfanylethyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide
PubChem CID90729959
Molecular FormulaC32H44FN3O6S2
Molecular Weight649.85 g/mol
Exact Mass649.27
IUPAC NameN-[3-[[(2R)-2-cyclohexyl-2-sulfanylethyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide
SMILESCCCCC(=O)N(CCC(=O)NC[C@H](S)C1CCCCC1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)[C@H](C)O)cc1F
InChIInChI=1S/C32H44FN3O6S2/c1-3-4-14-31(39)36(18-17-30(38)34-20-28(43)23-10-6-5-7-11-23)21-25-16-15-24(19-27(25)33)26-12-8-9-13-29(26)44(41,42)35-32(40)22(2)37/h8-9,12-13,15-16,19,22-23,28,37,43H,3-7,10-11,14,17-18,20-21H2,1-2H3,(H,34,38)(H,35,40)/t22-,28-/m0/s1
InChIKeyINOZVNBOXXJQSC-DWACAAAGSA-N
XLogP4.58
TPSA132.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.85
LogP ≤ 54.58
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-[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-[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
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-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]amino]ethyl]-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanamide
CID 87165870
N-[3-[[3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]butanamide
CID 91395093
N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[[3-(2-fluorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]butanamide
CID 90891883
N-[[3-chloro-4-[2-(2-hydroxypropanoylsulfamoyl)phenyl]phenyl]methyl]-N-[3-oxo-3-[(3-phenyl-2-sulfanylpropyl)amino]propyl]butanamide
CID 90852445
(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-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methyl]-N-[3-oxo-3-[[(2R)-3-phenyl-2-sulfanylpropyl]amino]propyl]pentanamide
CID 90720501
3-[[4-[2-(acetylsulfamoyl)phenyl]-3-chlorophenyl]methylamino]-N-[(2R)-2-cyclohexyl-2-sulfanylethyl]propanamide;pentanoic acid
CID 172740872
N-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[3-[(2-fluorophenyl)methyl-(2-sulfanylethyl)amino]-3-oxopropyl]butanamide
CID 87165894

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R)-2-cyclohexyl-2-sulfanylethyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide?
The IUPAC name of 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) is N-[3-[[(2R)-2-cyclohexyl-2-sulfanylethyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide.
What is the SMILES notation for N-[3-[[(2R)-2-cyclohexyl-2-sulfanylethyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide?
The canonical SMILES for N-[3-[[(2R)-2-cyclohexyl-2-sulfanylethyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide is CCCCC(=O)N(CCC(=O)NC[C@H](S)C1CCCCC1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)[C@H](C)O)cc1F.
What is the InChIKey of N-[3-[[(2R)-2-cyclohexyl-2-sulfanylethyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide?
The InChIKey is INOZVNBOXXJQSC-DWACAAAGSA-N. The full InChI is InChI=1S/C32H44FN3O6S2/c1-3-4-14-31(39)36(18-17-30(38)34-20-28(43)23-10-6-5-7-11-23)21-25-16-15-24(19-27(25)33)26-12-8-9-13-29(26)44(41,42)35-32(40)22(2)37/h8-9,12-13,15-16,19,22-23,28,37,43H,3-7,10-11,14,17-18,20-21H2,1-2H3,(H,34,38)(H,35,40)/t22-,28-/m0/s1.
What are the key properties of N-[3-[[(2R)-2-cyclohexyl-2-sulfanylethyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide?
N-[3-[[(2R)-2-cyclohexyl-2-sulfanylethyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide has a molecular weight of 649.85 g/mol, XLogP of 4.58, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2R)-2-cyclohexyl-2-sulfanylethyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide is sourced from PubChem (CID 90729959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).