1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide

C36H51N7O8S2 — CID 153443984

IUPAC1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N[C@H](CC2CCCCC2)C(=O)N2CC(n3nncc3C(C)(C)O)CC2C(=O)NC2(C(=O)C(N)=O)CCSCC2)cc1
InChIInChI=1S/C36H51N7O8S2/c1-22(2)53(50,51)26-12-10-24(11-13-26)32(46)39-27(18-23-8-6-5-7-9-23)34(48)42-21-25(43-29(20-38-41-43)35(3,4)49)19-28(42)33(47)40-36(30(44)31(37)45)14-16-52-17-15-36/h10-13,20,22-23,25,27-28,49H,5-9,14-19,21H2,1-4H3,(H2,37,45)(H,39,46)(H,40,47)/t25?,27-,28?/m1/s1
InChIKeyJWECCSATAWSNMM-YVVHSEAESA-N
MW773.98 g/mol
LogP2.04
Rot. Bonds13

About 1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide

1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide (PubChem CID 153443984) has the molecular formula C36H51N7O8S2 and a molecular weight of 773.98 g/mol. Its IUPAC name is 1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
PubChem CID153443984
Molecular FormulaC36H51N7O8S2
Molecular Weight773.98 g/mol
Exact Mass773.32
IUPAC Name1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N[C@H](CC2CCCCC2)C(=O)N2CC(n3nncc3C(C)(C)O)CC2C(=O)NC2(C(=O)C(N)=O)CCSCC2)cc1
InChIInChI=1S/C36H51N7O8S2/c1-22(2)53(50,51)26-12-10-24(11-13-26)32(46)39-27(18-23-8-6-5-7-9-23)34(48)42-21-25(43-29(20-38-41-43)35(3,4)49)19-28(42)33(47)40-36(30(44)31(37)45)14-16-52-17-15-36/h10-13,20,22-23,25,27-28,49H,5-9,14-19,21H2,1-4H3,(H2,37,45)(H,39,46)(H,40,47)/t25?,27-,28?/m1/s1
InChIKeyJWECCSATAWSNMM-YVVHSEAESA-N
XLogP2.04
TPSA223.75 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.98
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide (CID 153443984) is 1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide is CC(C)S(=O)(=O)c1ccc(C(=O)N[C@H](CC2CCCCC2)C(=O)N2CC(n3nncc3C(C)(C)O)CC2C(=O)NC2(C(=O)C(N)=O)CCSCC2)cc1.
What is the InChIKey of 1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is JWECCSATAWSNMM-YVVHSEAESA-N. The full InChI is InChI=1S/C36H51N7O8S2/c1-22(2)53(50,51)26-12-10-24(11-13-26)32(46)39-27(18-23-8-6-5-7-9-23)34(48)42-21-25(43-29(20-38-41-43)35(3,4)49)19-28(42)33(47)40-36(30(44)31(37)45)14-16-52-17-15-36/h10-13,20,22-23,25,27-28,49H,5-9,14-19,21H2,1-4H3,(H2,37,45)(H,39,46)(H,40,47)/t25?,27-,28?/m1/s1.
What are the key properties of 1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide?
1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 773.98 g/mol, XLogP of 2.04, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 153443984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).