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

C36H50N8O8S2 — CID 153443948

IUPAC1-[(2R)-3-cyclohexyl-2-[[4-(cyclopropylsulfamoyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(O)c1cnnn1C1CC(C(=O)NC2(C(=O)C(N)=O)CCSCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)C1
InChIInChI=1S/C36H50N8O8S2/c1-35(2,50)29-20-38-42-44(29)25-19-28(33(48)40-36(30(45)31(37)46)14-16-53-17-15-36)43(21-25)34(49)27(18-22-6-4-3-5-7-22)39-32(47)23-8-12-26(13-9-23)54(51,52)41-24-10-11-24/h8-9,12-13,20,22,24-25,27-28,41,50H,3-7,10-11,14-19,21H2,1-2H3,(H2,37,46)(H,39,47)(H,40,48)/t25?,27-,28?/m1/s1
InChIKeyQCCMGSGBPHGKSQ-YVVHSEAESA-N
MW786.98 g/mol
LogP1.29
Rot. Bonds14

About 1-[(2R)-3-cyclohexyl-2-[[4-(cyclopropylsulfamoyl)benzoyl]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-(cyclopropylsulfamoyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide (PubChem CID 153443948) has the molecular formula C36H50N8O8S2 and a molecular weight of 786.98 g/mol. Its IUPAC name is 1-[(2R)-3-cyclohexyl-2-[[4-(cyclopropylsulfamoyl)benzoyl]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-(cyclopropylsulfamoyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
PubChem CID153443948
Molecular FormulaC36H50N8O8S2
Molecular Weight786.98 g/mol
Exact Mass786.32
IUPAC Name1-[(2R)-3-cyclohexyl-2-[[4-(cyclopropylsulfamoyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
SMILESCC(C)(O)c1cnnn1C1CC(C(=O)NC2(C(=O)C(N)=O)CCSCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)C1
InChIInChI=1S/C36H50N8O8S2/c1-35(2,50)29-20-38-42-44(29)25-19-28(33(48)40-36(30(45)31(37)46)14-16-53-17-15-36)43(21-25)34(49)27(18-22-6-4-3-5-7-22)39-32(47)23-8-12-26(13-9-23)54(51,52)41-24-10-11-24/h8-9,12-13,20,22,24-25,27-28,41,50H,3-7,10-11,14-19,21H2,1-2H3,(H2,37,46)(H,39,47)(H,40,48)/t25?,27-,28?/m1/s1
InChIKeyQCCMGSGBPHGKSQ-YVVHSEAESA-N
XLogP1.29
TPSA235.78 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.98
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[(2R)-3-cyclohexyl-2-[[4-(cyclopropylsulfamoyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

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
1-[(2R)-3-cyclohexyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
CID 153443978
(2S,4S)-1-[3-cyclohexyl-2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
CID 146192278
(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]propanoyl]-N-(1,1-dihydroxy-4-oxamoylthian-4-yl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide
CID 146192124
(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
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-[(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
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
N-[3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoyl-1,1-dioxothian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 146192442
[3-cyclohexyl-1-[(2S,4S)-2-[(1,1-dihydroxy-4-oxamoylthian-4-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 146192013
1-[(2R)-3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoylthian-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzotriazole-5-carboxamide
CID 153443859
N-[3-cyclohexyl-1-[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-2-[(4-oxamoyloxan-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]imidazo[1,2-a]pyridine-6-carboxamide
CID 146192097

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-cyclohexyl-2-[[4-(cyclopropylsulfamoyl)benzoyl]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-(cyclopropylsulfamoyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide (CID 153443948) is 1-[(2R)-3-cyclohexyl-2-[[4-(cyclopropylsulfamoyl)benzoyl]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-(cyclopropylsulfamoyl)benzoyl]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-(cyclopropylsulfamoyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide is CC(C)(O)c1cnnn1C1CC(C(=O)NC2(C(=O)C(N)=O)CCSCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)C1.
What is the InChIKey of 1-[(2R)-3-cyclohexyl-2-[[4-(cyclopropylsulfamoyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is QCCMGSGBPHGKSQ-YVVHSEAESA-N. The full InChI is InChI=1S/C36H50N8O8S2/c1-35(2,50)29-20-38-42-44(29)25-19-28(33(48)40-36(30(45)31(37)46)14-16-53-17-15-36)43(21-25)34(49)27(18-22-6-4-3-5-7-22)39-32(47)23-8-12-26(13-9-23)54(51,52)41-24-10-11-24/h8-9,12-13,20,22,24-25,27-28,41,50H,3-7,10-11,14-19,21H2,1-2H3,(H2,37,46)(H,39,47)(H,40,48)/t25?,27-,28?/m1/s1.
What are the key properties of 1-[(2R)-3-cyclohexyl-2-[[4-(cyclopropylsulfamoyl)benzoyl]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-(cyclopropylsulfamoyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 786.98 g/mol, XLogP of 1.29, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-cyclohexyl-2-[[4-(cyclopropylsulfamoyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 153443948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).