2-[(3S,13S,16S,17R,19S)-3-formamido-18,18-dimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide

C25H38N4O6 — CID 11237184

IUPAC2-[(3S,13S,16S,17R,19S)-3-formamido-18,18-dimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](NC=O)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C25H38N4O6/c1-4-11-26-23(33)21(31)17-10-8-6-5-7-9-12-35-14-18(27-15-30)24(34)29-13-16-19(25(16,2)3)20(29)22(32)28-17/h4,15-20H,1,5-14H2,2-3H3,(H,26,33)(H,27,30)(H,28,32)/t16-,17-,18-,19-,20-/m0/s1
InChIKeyWODMGHZISACVBJ-HVTWWXFQSA-N
MW490.60 g/mol
LogP0.31
Rot. Bonds6

About 2-[(3S,13S,16S,17R,19S)-3-formamido-18,18-dimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide

2-[(3S,13S,16S,17R,19S)-3-formamido-18,18-dimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide (PubChem CID 11237184) has the molecular formula C25H38N4O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[(3S,13S,16S,17R,19S)-3-formamido-18,18-dimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(3S,13S,16S,17R,19S)-3-formamido-18,18-dimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
PubChem CID11237184
Molecular FormulaC25H38N4O6
Molecular Weight490.60 g/mol
Exact Mass490.28
IUPAC Name2-[(3S,13S,16S,17R,19S)-3-formamido-18,18-dimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCCCCOC[C@H](NC=O)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C25H38N4O6/c1-4-11-26-23(33)21(31)17-10-8-6-5-7-9-12-35-14-18(27-15-30)24(34)29-13-16-19(25(16,2)3)20(29)22(32)28-17/h4,15-20H,1,5-14H2,2-3H3,(H,26,33)(H,27,30)(H,28,32)/t16-,17-,18-,19-,20-/m0/s1
InChIKeyWODMGHZISACVBJ-HVTWWXFQSA-N
XLogP0.31
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3S,13S,16S,17R,19S)-3-formamido-18,18-dimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[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,13S,16S,17R,19S)-3-formamido-18,18-dimethyl-2,15-dioxo-5-oxa-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,17R,19S)-3-formamido-18,18-dimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide (CID 11237184) is 2-[(3S,13S,16S,17R,19S)-3-formamido-18,18-dimethyl-2,15-dioxo-5-oxa-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,17R,19S)-3-formamido-18,18-dimethyl-2,15-dioxo-5-oxa-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,17R,19S)-3-formamido-18,18-dimethyl-2,15-dioxo-5-oxa-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]1CCCCCCCOC[C@H](NC=O)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,17R,19S)-3-formamido-18,18-dimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?
The InChIKey is WODMGHZISACVBJ-HVTWWXFQSA-N. The full InChI is InChI=1S/C25H38N4O6/c1-4-11-26-23(33)21(31)17-10-8-6-5-7-9-12-35-14-18(27-15-30)24(34)29-13-16-19(25(16,2)3)20(29)22(32)28-17/h4,15-20H,1,5-14H2,2-3H3,(H,26,33)(H,27,30)(H,28,32)/t16-,17-,18-,19-,20-/m0/s1.
What are the key properties of 2-[(3S,13S,16S,17R,19S)-3-formamido-18,18-dimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?
2-[(3S,13S,16S,17R,19S)-3-formamido-18,18-dimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide has a molecular weight of 490.60 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,13S,16S,17R,19S)-3-formamido-18,18-dimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 11237184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).