(2S,4S)-1-[3-cyclohexyl-2-[4-(2-methoxyethylsulfonyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide

C36H49N7O10S — CID 146205812

IUPAC(2S,4S)-1-[3-cyclohexyl-2-[4-(2-methoxyethylsulfonyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
SMILESCOCCS(=O)(=O)c1ccc(C(=O)/N=C(/CC2CCCCC2)C(=O)N2C[C@@H](n3nncc3C(C)(C)O)C[C@H]2C(=O)NC2(C(=O)C(N)=O)CCOCC2)cc1
InChIInChI=1S/C36H49N7O10S/c1-35(2,49)29-21-38-41-43(29)25-20-28(33(47)40-36(30(44)31(37)45)13-15-53-16-14-36)42(22-25)34(48)27(19-23-7-5-4-6-8-23)39-32(46)24-9-11-26(12-10-24)54(50,51)18-17-52-3/h9-12,21,23,25,28,49H,4-8,13-20,22H2,1-3H3,(H2,37,45)(H,40,47)/b39-27-/t25-,28-/m0/s1
InChIKeyYAPJRSZYGKWRFY-ZAIYMHBWSA-N
MW771.89 g/mol
LogP1.04
Rot. Bonds14

About (2S,4S)-1-[3-cyclohexyl-2-[4-(2-methoxyethylsulfonyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[3-cyclohexyl-2-[4-(2-methoxyethylsulfonyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide (PubChem CID 146205812) has the molecular formula C36H49N7O10S and a molecular weight of 771.89 g/mol. Its IUPAC name is (2S,4S)-1-[3-cyclohexyl-2-[4-(2-methoxyethylsulfonyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[3-cyclohexyl-2-[4-(2-methoxyethylsulfonyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
PubChem CID146205812
Molecular FormulaC36H49N7O10S
Molecular Weight771.89 g/mol
Exact Mass771.33
IUPAC Name(2S,4S)-1-[3-cyclohexyl-2-[4-(2-methoxyethylsulfonyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
SMILESCOCCS(=O)(=O)c1ccc(C(=O)/N=C(/CC2CCCCC2)C(=O)N2C[C@@H](n3nncc3C(C)(C)O)C[C@H]2C(=O)NC2(C(=O)C(N)=O)CCOCC2)cc1
InChIInChI=1S/C36H49N7O10S/c1-35(2,49)29-21-38-41-43(29)25-20-28(33(47)40-36(30(44)31(37)45)13-15-53-16-14-36)42(22-25)34(48)27(19-23-7-5-4-6-8-23)39-32(46)24-9-11-26(12-10-24)54(50,51)18-17-52-3/h9-12,21,23,25,28,49H,4-8,13-20,22H2,1-3H3,(H2,37,45)(H,40,47)/b39-27-/t25-,28-/m0/s1
InChIKeyYAPJRSZYGKWRFY-ZAIYMHBWSA-N
XLogP1.04
TPSA242.54 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.89
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-1-[2-[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
CID 146206156
(2S,4S)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoroethylsulfamoyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
CID 146206346
(2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide
CID 146229606
(2S,4S)-1-[3-cyclohexyl-2-(3,4-dichlorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide
CID 146206367
1-[(2R)-3-cyclohexyl-2-[[4-(2,2-difluoroethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
CID 153443872
(2S,4S)-1-[3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
CID 146192396
(2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-2-(4-fluorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide
CID 146229595
(2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide
CID 146206424
(2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 146192085
(2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide
CID 146229970
1-[(2R)-3-cyclohexyl-2-[(4-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide
CID 153443951
(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 170164286

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[3-cyclohexyl-2-[4-(2-methoxyethylsulfonyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[3-cyclohexyl-2-[4-(2-methoxyethylsulfonyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide (CID 146205812) is (2S,4S)-1-[3-cyclohexyl-2-[4-(2-methoxyethylsulfonyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[3-cyclohexyl-2-[4-(2-methoxyethylsulfonyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[3-cyclohexyl-2-[4-(2-methoxyethylsulfonyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide is COCCS(=O)(=O)c1ccc(C(=O)/N=C(/CC2CCCCC2)C(=O)N2C[C@@H](n3nncc3C(C)(C)O)C[C@H]2C(=O)NC2(C(=O)C(N)=O)CCOCC2)cc1.
What is the InChIKey of (2S,4S)-1-[3-cyclohexyl-2-[4-(2-methoxyethylsulfonyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is YAPJRSZYGKWRFY-ZAIYMHBWSA-N. The full InChI is InChI=1S/C36H49N7O10S/c1-35(2,49)29-21-38-41-43(29)25-20-28(33(47)40-36(30(44)31(37)45)13-15-53-16-14-36)42(22-25)34(48)27(19-23-7-5-4-6-8-23)39-32(46)24-9-11-26(12-10-24)54(50,51)18-17-52-3/h9-12,21,23,25,28,49H,4-8,13-20,22H2,1-3H3,(H2,37,45)(H,40,47)/b39-27-/t25-,28-/m0/s1.
What are the key properties of (2S,4S)-1-[3-cyclohexyl-2-[4-(2-methoxyethylsulfonyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[3-cyclohexyl-2-[4-(2-methoxyethylsulfonyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 771.89 g/mol, XLogP of 1.04, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[3-cyclohexyl-2-[4-(2-methoxyethylsulfonyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146205812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).