(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

C35H46N8O10S — CID 146206156

IUPAC(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
SMILESCC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCOCC2)N(C(=O)/C(CC2CCCCC2)=N\C(=O)c2ccc(S(=O)(=O)CC(N)=O)cc2)C1
InChIInChI=1S/C35H46N8O10S/c1-34(2,50)27-18-38-41-43(27)23-17-26(32(48)40-35(29(45)30(37)46)12-14-53-15-13-35)42(19-23)33(49)25(16-21-6-4-3-5-7-21)39-31(47)22-8-10-24(11-9-22)54(51,52)20-28(36)44/h8-11,18,21,23,26,50H,3-7,12-17,19-20H2,1-2H3,(H2,36,44)(H2,37,46)(H,40,48)/b39-25-/t23-,26-/m0/s1
InChIKeyFKXFBGSBYZCNDX-GAUIJALPSA-N
MW770.87 g/mol
LogP-0.12
Rot. Bonds13

About (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

(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 (PubChem CID 146206156) has the molecular formula C35H46N8O10S and a molecular weight of 770.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146206156
Molecular FormulaC35H46N8O10S
Molecular Weight770.87 g/mol
Exact Mass770.31
IUPAC Name(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
SMILESCC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCOCC2)N(C(=O)/C(CC2CCCCC2)=N\C(=O)c2ccc(S(=O)(=O)CC(N)=O)cc2)C1
InChIInChI=1S/C35H46N8O10S/c1-34(2,50)27-18-38-41-43(27)23-17-26(32(48)40-35(29(45)30(37)46)12-14-53-15-13-35)42(19-23)33(49)25(16-21-6-4-3-5-7-21)39-31(47)22-8-10-24(11-9-22)54(51,52)20-28(36)44/h8-11,18,21,23,26,50H,3-7,12-17,19-20H2,1-2H3,(H2,36,44)(H2,37,46)(H,40,48)/b39-25-/t23-,26-/m0/s1
InChIKeyFKXFBGSBYZCNDX-GAUIJALPSA-N
XLogP-0.12
TPSA276.40 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.87
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCOCC2)N(C(=O)/C(CC2CCCCC2)=N\C(=O)c2ccc(S(=O)(=O)CC(N)=O)cc2)C1.
What is the InChIKey of (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?
The InChIKey is FKXFBGSBYZCNDX-GAUIJALPSA-N. The full InChI is InChI=1S/C35H46N8O10S/c1-34(2,50)27-18-38-41-43(27)23-17-26(32(48)40-35(29(45)30(37)46)12-14-53-15-13-35)42(19-23)33(49)25(16-21-6-4-3-5-7-21)39-31(47)22-8-10-24(11-9-22)54(51,52)20-28(36)44/h8-11,18,21,23,26,50H,3-7,12-17,19-20H2,1-2H3,(H2,36,44)(H2,37,46)(H,40,48)/b39-25-/t23-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 770.87 g/mol, XLogP of -0.12, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146206156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).