N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide

C21H31N5O6S3 — CID 3837448

IUPACN-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1CC(NC(=O)Nc2cccc(SC)c2)CC1C(=O)NC(CCS(C)(=O)=O)C(N)=O
InChIInChI=1S/C21H31N5O6S3/c1-33-12-18(27)26-11-14(24-21(30)23-13-5-4-6-15(9-13)34-2)10-17(26)20(29)25-16(19(22)28)7-8-35(3,31)32/h4-6,9,14,16-17H,7-8,10-12H2,1-3H3,(H2,22,28)(H,25,29)(H2,23,24,30)
InChIKeyIRCHSPWCDMZXJL-UHFFFAOYSA-N
MW545.71 g/mol
LogP0.27
Rot. Bonds11

About N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide

N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide (PubChem CID 3837448) has the molecular formula C21H31N5O6S3 and a molecular weight of 545.71 g/mol. Its IUPAC name is N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
PubChem CID3837448
Molecular FormulaC21H31N5O6S3
Molecular Weight545.71 g/mol
Exact Mass545.14
IUPAC NameN-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
SMILESCSCC(=O)N1CC(NC(=O)Nc2cccc(SC)c2)CC1C(=O)NC(CCS(C)(=O)=O)C(N)=O
InChIInChI=1S/C21H31N5O6S3/c1-33-12-18(27)26-11-14(24-21(30)23-13-5-4-6-15(9-13)34-2)10-17(26)20(29)25-16(19(22)28)7-8-35(3,31)32/h4-6,9,14,16-17H,7-8,10-12H2,1-3H3,(H2,22,28)(H,25,29)(H2,23,24,30)
InChIKeyIRCHSPWCDMZXJL-UHFFFAOYSA-N
XLogP0.27
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.71
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The IUPAC name of N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide (CID 3837448) is N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide is CSCC(=O)N1CC(NC(=O)Nc2cccc(SC)c2)CC1C(=O)NC(CCS(C)(=O)=O)C(N)=O.
What is the InChIKey of N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The InChIKey is IRCHSPWCDMZXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O6S3/c1-33-12-18(27)26-11-14(24-21(30)23-13-5-4-6-15(9-13)34-2)10-17(26)20(29)25-16(19(22)28)7-8-35(3,31)32/h4-6,9,14,16-17H,7-8,10-12H2,1-3H3,(H2,22,28)(H,25,29)(H2,23,24,30).
What are the key properties of N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide has a molecular weight of 545.71 g/mol, XLogP of 0.27, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 3837448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).