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

C32H53N5O7S — CID 24965676

IUPAC2-[(3S,13S,16R,17R,19S)-3-(2-tert-butylsulfonylethylcarbamoylamino)-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)NCCS(=O)(=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C32H53N5O7S/c1-7-17-33-28(40)26(38)22-15-13-11-9-8-10-12-14-16-23(36-30(42)34-18-19-45(43,44)31(2,3)4)29(41)37-20-21-24(32(21,5)6)25(37)27(39)35-22/h7,21-25H,1,8-20H2,2-6H3,(H,33,40)(H,35,39)(H2,34,36,42)/t21-,22-,23-,24-,25+/m0/s1
InChIKeyCEJYQVJKGVZKKN-KFEALIJWSA-N
MW651.87 g/mol
LogP2.23
Rot. Bonds8

About 2-[(3S,13S,16R,17R,19S)-3-(2-tert-butylsulfonylethylcarbamoylamino)-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,16R,17R,19S)-3-(2-tert-butylsulfonylethylcarbamoylamino)-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 24965676) has the molecular formula C32H53N5O7S and a molecular weight of 651.87 g/mol. Its IUPAC name is 2-[(3S,13S,16R,17R,19S)-3-(2-tert-butylsulfonylethylcarbamoylamino)-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,16R,17R,19S)-3-(2-tert-butylsulfonylethylcarbamoylamino)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
PubChem CID24965676
Molecular FormulaC32H53N5O7S
Molecular Weight651.87 g/mol
Exact Mass651.37
IUPAC Name2-[(3S,13S,16R,17R,19S)-3-(2-tert-butylsulfonylethylcarbamoylamino)-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)NCCS(=O)(=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C32H53N5O7S/c1-7-17-33-28(40)26(38)22-15-13-11-9-8-10-12-14-16-23(36-30(42)34-18-19-45(43,44)31(2,3)4)29(41)37-20-21-24(32(21,5)6)25(37)27(39)35-22/h7,21-25H,1,8-20H2,2-6H3,(H,33,40)(H,35,39)(H2,34,36,42)/t21-,22-,23-,24-,25+/m0/s1
InChIKeyCEJYQVJKGVZKKN-KFEALIJWSA-N
XLogP2.23
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.87
LogP ≤ 52.23
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,16R,17R,19S)-3-(2-tert-butylsulfonylethylcarbamoylamino)-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,16R,17R,19S)-3-(2-tert-butylsulfonylethylcarbamoylamino)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide (CID 24965676) is 2-[(3S,13S,16R,17R,19S)-3-(2-tert-butylsulfonylethylcarbamoylamino)-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,16R,17R,19S)-3-(2-tert-butylsulfonylethylcarbamoylamino)-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,16R,17R,19S)-3-(2-tert-butylsulfonylethylcarbamoylamino)-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)NCCS(=O)(=O)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,16R,17R,19S)-3-(2-tert-butylsulfonylethylcarbamoylamino)-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 CEJYQVJKGVZKKN-KFEALIJWSA-N. The full InChI is InChI=1S/C32H53N5O7S/c1-7-17-33-28(40)26(38)22-15-13-11-9-8-10-12-14-16-23(36-30(42)34-18-19-45(43,44)31(2,3)4)29(41)37-20-21-24(32(21,5)6)25(37)27(39)35-22/h7,21-25H,1,8-20H2,2-6H3,(H,33,40)(H,35,39)(H2,34,36,42)/t21-,22-,23-,24-,25+/m0/s1.
What are the key properties of 2-[(3S,13S,16R,17R,19S)-3-(2-tert-butylsulfonylethylcarbamoylamino)-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,16R,17R,19S)-3-(2-tert-butylsulfonylethylcarbamoylamino)-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 651.87 g/mol, XLogP of 2.23, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,13S,16R,17R,19S)-3-(2-tert-butylsulfonylethylcarbamoylamino)-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 24965676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).