2-[(3S,13S,16S,17S,19R)-3-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide

C35H61N7O7S — CID 44580850

IUPAC2-[(3S,13S,16S,17S,19R)-3-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N(C)C)C(C)(C)C)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C35H61N7O7S/c1-10-20-36-31(45)29(43)24-18-16-14-12-11-13-15-17-19-25(32(46)42-21-23-27(35(23,5)6)28(42)30(44)37-24)38-33(47)39-26(34(2,3)4)22-41(9)50(48,49)40(7)8/h10,23-28H,1,11-22H2,2-9H3,(H,36,45)(H,37,44)(H2,38,39,47)/t23-,24+,25+,26-,27-,28+/m1/s1
InChIKeyZRJWAVAFJOLRCZ-DMJLDDAMSA-N
MW723.98 g/mol
LogP2.17
Rot. Bonds10

About 2-[(3S,13S,16S,17S,19R)-3-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide

2-[(3S,13S,16S,17S,19R)-3-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide (PubChem CID 44580850) has the molecular formula C35H61N7O7S and a molecular weight of 723.98 g/mol. Its IUPAC name is 2-[(3S,13S,16S,17S,19R)-3-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(3S,13S,16S,17S,19R)-3-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
PubChem CID44580850
Molecular FormulaC35H61N7O7S
Molecular Weight723.98 g/mol
Exact Mass723.44
IUPAC Name2-[(3S,13S,16S,17S,19R)-3-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N(C)C)C(C)(C)C)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C35H61N7O7S/c1-10-20-36-31(45)29(43)24-18-16-14-12-11-13-15-17-19-25(32(46)42-21-23-27(35(23,5)6)28(42)30(44)37-24)38-33(47)39-26(34(2,3)4)22-41(9)50(48,49)40(7)8/h10,23-28H,1,11-22H2,2-9H3,(H,36,45)(H,37,44)(H2,38,39,47)/t23-,24+,25+,26-,27-,28+/m1/s1
InChIKeyZRJWAVAFJOLRCZ-DMJLDDAMSA-N
XLogP2.17
TPSA177.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.98
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,13S,16S,17S,19R)-3-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?
The IUPAC name of 2-[(3S,13S,16S,17S,19R)-3-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide (CID 44580850) is 2-[(3S,13S,16S,17S,19R)-3-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(3S,13S,16S,17S,19R)-3-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(3S,13S,16S,17S,19R)-3-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide is C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N(C)C)C(C)(C)C)C(=O)N2C[C@@H]3[C@H]([C@H]2C(=O)N1)C3(C)C.
What is the InChIKey of 2-[(3S,13S,16S,17S,19R)-3-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?
The InChIKey is ZRJWAVAFJOLRCZ-DMJLDDAMSA-N. The full InChI is InChI=1S/C35H61N7O7S/c1-10-20-36-31(45)29(43)24-18-16-14-12-11-13-15-17-19-25(32(46)42-21-23-27(35(23,5)6)28(42)30(44)37-24)38-33(47)39-26(34(2,3)4)22-41(9)50(48,49)40(7)8/h10,23-28H,1,11-22H2,2-9H3,(H,36,45)(H,37,44)(H2,38,39,47)/t23-,24+,25+,26-,27-,28+/m1/s1.
What are the key properties of 2-[(3S,13S,16S,17S,19R)-3-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?
2-[(3S,13S,16S,17S,19R)-3-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide has a molecular weight of 723.98 g/mol, XLogP of 2.17, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,13S,16S,17S,19R)-3-[[(2S)-1-[dimethylsulfamoyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 44580850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).