2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide

C41H61N3O8 — CID 58311012

IUPAC2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](CC(=O)C[C@H](CN2C(=O)C3CCC(C3)C2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C41H61N3O8/c1-7-16-42-36(48)35(47)25-13-11-9-8-10-12-17-52-24-28(39(51)43-23-31-33(41(31,5)6)34(43)32(46)20-25)19-30(45)21-29(40(2,3)4)22-44-37(49)26-14-15-27(18-26)38(44)50/h7,25-29,31,33-34H,1,8-24H2,2-6H3,(H,42,48)/t25-,26?,27?,28+,29-,31+,33+,34-/m1/s1
InChIKeySVDMBFGRPKJOKZ-XVHRGDPDSA-N
MW723.95 g/mol
LogP4.70
Rot. Bonds10

About 2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide

2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide (PubChem CID 58311012) has the molecular formula C41H61N3O8 and a molecular weight of 723.95 g/mol. Its IUPAC name is 2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
PubChem CID58311012
Molecular FormulaC41H61N3O8
Molecular Weight723.95 g/mol
Exact Mass723.45
IUPAC Name2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](CC(=O)C[C@H](CN2C(=O)C3CCC(C3)C2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C41H61N3O8/c1-7-16-42-36(48)35(47)25-13-11-9-8-10-12-17-52-24-28(39(51)43-23-31-33(41(31,5)6)34(43)32(46)20-25)19-30(45)21-29(40(2,3)4)22-44-37(49)26-14-15-27(18-26)38(44)50/h7,25-29,31,33-34H,1,8-24H2,2-6H3,(H,42,48)/t25-,26?,27?,28+,29-,31+,33+,34-/m1/s1
InChIKeySVDMBFGRPKJOKZ-XVHRGDPDSA-N
XLogP4.70
TPSA147.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.95
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?
The IUPAC name of 2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide (CID 58311012) is 2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide is C=CCNC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](CC(=O)C[C@H](CN2C(=O)C3CCC(C3)C2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of 2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?
The InChIKey is SVDMBFGRPKJOKZ-XVHRGDPDSA-N. The full InChI is InChI=1S/C41H61N3O8/c1-7-16-42-36(48)35(47)25-13-11-9-8-10-12-17-52-24-28(39(51)43-23-31-33(41(31,5)6)34(43)32(46)20-25)19-30(45)21-29(40(2,3)4)22-44-37(49)26-14-15-27(18-26)38(44)50/h7,25-29,31,33-34H,1,8-24H2,2-6H3,(H,42,48)/t25-,26?,27?,28+,29-,31+,33+,34-/m1/s1.
What are the key properties of 2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?
2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide has a molecular weight of 723.95 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,13R,16S,17R,19S)-3-[(4S)-4-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]-5,5-dimethyl-2-oxohexyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 58311012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).