2-[(3S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-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

C39H60N4O8 — CID 58311030

IUPAC2-[(3S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-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)CN(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C39H60N4O8/c1-8-15-40-36(49)35(48)25-14-12-10-9-11-13-16-51-24-26(37(50)43-21-29-33(39(29,5)6)34(43)30(45)18-25)17-28(44)19-27(38(2,3)4)20-42-31(46)22-41(7)23-32(42)47/h8,25-27,29,33-34H,1,9-24H2,2-7H3,(H,40,49)/t25-,26+,27-,29+,33+,34-/m1/s1
InChIKeyMVAKUUGSJBTMCA-BINAIBEPSA-N
MW712.93 g/mol
LogP3.22
Rot. Bonds10

About 2-[(3S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-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)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-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 58311030) has the molecular formula C39H60N4O8 and a molecular weight of 712.93 g/mol. Its IUPAC name is 2-[(3S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-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)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-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 CID58311030
Molecular FormulaC39H60N4O8
Molecular Weight712.93 g/mol
Exact Mass712.44
IUPAC Name2-[(3S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-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)CN(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C39H60N4O8/c1-8-15-40-36(49)35(48)25-14-12-10-9-11-13-16-51-24-26(37(50)43-21-29-33(39(29,5)6)34(43)30(45)18-25)17-28(44)19-27(38(2,3)4)20-42-31(46)22-41(7)23-32(42)47/h8,25-27,29,33-34H,1,9-24H2,2-7H3,(H,40,49)/t25-,26+,27-,29+,33+,34-/m1/s1
InChIKeyMVAKUUGSJBTMCA-BINAIBEPSA-N
XLogP3.22
TPSA150.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.93
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze 2-[(3S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-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)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-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 58311030) is 2-[(3S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-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)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-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)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-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)CN(C)CC2=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)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-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 MVAKUUGSJBTMCA-BINAIBEPSA-N. The full InChI is InChI=1S/C39H60N4O8/c1-8-15-40-36(49)35(48)25-14-12-10-9-11-13-16-51-24-26(37(50)43-21-29-33(39(29,5)6)34(43)30(45)18-25)17-28(44)19-27(38(2,3)4)20-42-31(46)22-41(7)23-32(42)47/h8,25-27,29,33-34H,1,9-24H2,2-7H3,(H,40,49)/t25-,26+,27-,29+,33+,34-/m1/s1.
What are the key properties of 2-[(3S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-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)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-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 712.93 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,13R,16S,17R,19S)-3-[(4S)-5,5-dimethyl-4-[(4-methyl-2,6-dioxopiperazin-1-yl)methyl]-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 58311030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).