[1-[(3S,5S)-1-[(2R)-3-cyclohexyl-2-[(4-methylsulfonylbenzoyl)amino]propanoyl]-5-[(1-oxamoylcyclohexyl)carbamoyl]pyrrolidin-3-yl]triazol-4-yl]methanesulfonic acid

C33H45N7O10S2 — CID 155381946

IUPAC[1-[(3S,5S)-1-[(2R)-3-cyclohexyl-2-[(4-methylsulfonylbenzoyl)amino]propanoyl]-5-[(1-oxamoylcyclohexyl)carbamoyl]pyrrolidin-3-yl]triazol-4-yl]methanesulfonic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N[C@H](CC2CCCCC2)C(=O)N2C[C@@H](n3cc(CS(=O)(=O)O)nn3)C[C@H]2C(=O)NC2(C(=O)C(N)=O)CCCCC2)cc1
InChIInChI=1S/C33H45N7O10S2/c1-51(46,47)25-12-10-22(11-13-25)30(43)35-26(16-21-8-4-2-5-9-21)32(45)39-19-24(40-18-23(37-38-40)20-52(48,49)50)17-27(39)31(44)36-33(28(41)29(34)42)14-6-3-7-15-33/h10-13,18,21,24,26-27H,2-9,14-17,19-20H2,1H3,(H2,34,42)(H,35,43)(H,36,44)(H,48,49,50)/t24-,26+,27-/m0/s1
InChIKeyRGRPZNRCSAXCAC-OIKPOIBNSA-N
MW763.90 g/mol
LogP0.85
Rot. Bonds13

About [1-[(3S,5S)-1-[(2R)-3-cyclohexyl-2-[(4-methylsulfonylbenzoyl)amino]propanoyl]-5-[(1-oxamoylcyclohexyl)carbamoyl]pyrrolidin-3-yl]triazol-4-yl]methanesulfonic acid

[1-[(3S,5S)-1-[(2R)-3-cyclohexyl-2-[(4-methylsulfonylbenzoyl)amino]propanoyl]-5-[(1-oxamoylcyclohexyl)carbamoyl]pyrrolidin-3-yl]triazol-4-yl]methanesulfonic acid (PubChem CID 155381946) has the molecular formula C33H45N7O10S2 and a molecular weight of 763.90 g/mol. Its IUPAC name is [1-[(3S,5S)-1-[(2R)-3-cyclohexyl-2-[(4-methylsulfonylbenzoyl)amino]propanoyl]-5-[(1-oxamoylcyclohexyl)carbamoyl]pyrrolidin-3-yl]triazol-4-yl]methanesulfonic acid.

Molecular Properties

Compound Name[1-[(3S,5S)-1-[(2R)-3-cyclohexyl-2-[(4-methylsulfonylbenzoyl)amino]propanoyl]-5-[(1-oxamoylcyclohexyl)carbamoyl]pyrrolidin-3-yl]triazol-4-yl]methanesulfonic acid
PubChem CID155381946
Molecular FormulaC33H45N7O10S2
Molecular Weight763.90 g/mol
Exact Mass763.27
IUPAC Name[1-[(3S,5S)-1-[(2R)-3-cyclohexyl-2-[(4-methylsulfonylbenzoyl)amino]propanoyl]-5-[(1-oxamoylcyclohexyl)carbamoyl]pyrrolidin-3-yl]triazol-4-yl]methanesulfonic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N[C@H](CC2CCCCC2)C(=O)N2C[C@@H](n3cc(CS(=O)(=O)O)nn3)C[C@H]2C(=O)NC2(C(=O)C(N)=O)CCCCC2)cc1
InChIInChI=1S/C33H45N7O10S2/c1-51(46,47)25-12-10-22(11-13-25)30(43)35-26(16-21-8-4-2-5-9-21)32(45)39-19-24(40-18-23(37-38-40)20-52(48,49)50)17-27(39)31(44)36-33(28(41)29(34)42)14-6-3-7-15-33/h10-13,18,21,24,26-27H,2-9,14-17,19-20H2,1H3,(H2,34,42)(H,35,43)(H,36,44)(H,48,49,50)/t24-,26+,27-/m0/s1
InChIKeyRGRPZNRCSAXCAC-OIKPOIBNSA-N
XLogP0.85
TPSA257.89 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.90
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(3S,5S)-1-[(2R)-3-cyclohexyl-2-[(4-methylsulfonylbenzoyl)amino]propanoyl]-5-[(1-oxamoylcyclohexyl)carbamoyl]pyrrolidin-3-yl]triazol-4-yl]methanesulfonic acid?
The IUPAC name of [1-[(3S,5S)-1-[(2R)-3-cyclohexyl-2-[(4-methylsulfonylbenzoyl)amino]propanoyl]-5-[(1-oxamoylcyclohexyl)carbamoyl]pyrrolidin-3-yl]triazol-4-yl]methanesulfonic acid (CID 155381946) is [1-[(3S,5S)-1-[(2R)-3-cyclohexyl-2-[(4-methylsulfonylbenzoyl)amino]propanoyl]-5-[(1-oxamoylcyclohexyl)carbamoyl]pyrrolidin-3-yl]triazol-4-yl]methanesulfonic acid.
What is the SMILES notation for [1-[(3S,5S)-1-[(2R)-3-cyclohexyl-2-[(4-methylsulfonylbenzoyl)amino]propanoyl]-5-[(1-oxamoylcyclohexyl)carbamoyl]pyrrolidin-3-yl]triazol-4-yl]methanesulfonic acid?
The canonical SMILES for [1-[(3S,5S)-1-[(2R)-3-cyclohexyl-2-[(4-methylsulfonylbenzoyl)amino]propanoyl]-5-[(1-oxamoylcyclohexyl)carbamoyl]pyrrolidin-3-yl]triazol-4-yl]methanesulfonic acid is CS(=O)(=O)c1ccc(C(=O)N[C@H](CC2CCCCC2)C(=O)N2C[C@@H](n3cc(CS(=O)(=O)O)nn3)C[C@H]2C(=O)NC2(C(=O)C(N)=O)CCCCC2)cc1.
What is the InChIKey of [1-[(3S,5S)-1-[(2R)-3-cyclohexyl-2-[(4-methylsulfonylbenzoyl)amino]propanoyl]-5-[(1-oxamoylcyclohexyl)carbamoyl]pyrrolidin-3-yl]triazol-4-yl]methanesulfonic acid?
The InChIKey is RGRPZNRCSAXCAC-OIKPOIBNSA-N. The full InChI is InChI=1S/C33H45N7O10S2/c1-51(46,47)25-12-10-22(11-13-25)30(43)35-26(16-21-8-4-2-5-9-21)32(45)39-19-24(40-18-23(37-38-40)20-52(48,49)50)17-27(39)31(44)36-33(28(41)29(34)42)14-6-3-7-15-33/h10-13,18,21,24,26-27H,2-9,14-17,19-20H2,1H3,(H2,34,42)(H,35,43)(H,36,44)(H,48,49,50)/t24-,26+,27-/m0/s1.
What are the key properties of [1-[(3S,5S)-1-[(2R)-3-cyclohexyl-2-[(4-methylsulfonylbenzoyl)amino]propanoyl]-5-[(1-oxamoylcyclohexyl)carbamoyl]pyrrolidin-3-yl]triazol-4-yl]methanesulfonic acid?
[1-[(3S,5S)-1-[(2R)-3-cyclohexyl-2-[(4-methylsulfonylbenzoyl)amino]propanoyl]-5-[(1-oxamoylcyclohexyl)carbamoyl]pyrrolidin-3-yl]triazol-4-yl]methanesulfonic acid has a molecular weight of 763.90 g/mol, XLogP of 0.85, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S,5S)-1-[(2R)-3-cyclohexyl-2-[(4-methylsulfonylbenzoyl)amino]propanoyl]-5-[(1-oxamoylcyclohexyl)carbamoyl]pyrrolidin-3-yl]triazol-4-yl]methanesulfonic acid is sourced from PubChem (CID 155381946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).