2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide

C25H42N2O4 — CID 58311263

IUPAC2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide
SMILESC[C@H]1CCCCCCCCCC[C@@H](C(O)C(N)=O)CC(=O)[C@@H]2C3C(CN2C1=O)C3(C)C
InChIInChI=1S/C25H42N2O4/c1-16-12-10-8-6-4-5-7-9-11-13-17(22(29)23(26)30)14-19(28)21-20-18(25(20,2)3)15-27(21)24(16)31/h16-18,20-22,29H,4-15H2,1-3H3,(H2,26,30)/t16-,17+,18?,20?,21+,22?/m0/s1
InChIKeyPFCCIEPMDOYQQL-UEZWRYGDSA-N
MW434.62 g/mol
LogP3.44
Rot. Bonds2

About 2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide

2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide (PubChem CID 58311263) has the molecular formula C25H42N2O4 and a molecular weight of 434.62 g/mol. Its IUPAC name is 2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide.

Molecular Properties

Compound Name2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide
PubChem CID58311263
Molecular FormulaC25H42N2O4
Molecular Weight434.62 g/mol
Exact Mass434.31
IUPAC Name2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide
SMILESC[C@H]1CCCCCCCCCC[C@@H](C(O)C(N)=O)CC(=O)[C@@H]2C3C(CN2C1=O)C3(C)C
InChIInChI=1S/C25H42N2O4/c1-16-12-10-8-6-4-5-7-9-11-13-17(22(29)23(26)30)14-19(28)21-20-18(25(20,2)3)15-27(21)24(16)31/h16-18,20-22,29H,4-15H2,1-3H3,(H2,26,30)/t16-,17+,18?,20?,21+,22?/m0/s1
InChIKeyPFCCIEPMDOYQQL-UEZWRYGDSA-N
XLogP3.44
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide
CID 58262859
3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexylpropanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide
CID 58262962
5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
CID 58262967
3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide
CID 58263008
(3S,14R,17S,18R)-14-(hydroxymethyl)-3,4,4,19,19-pentamethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
CID 58311071
(3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
CID 58311220
(3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione
CID 58311242
2-hydroxy-2-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]acetamide
CID 58311249
(3S,13R,16S,17R,19S)-13-(1-hydroxy-2-oxohex-5-enyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311291
(3S,13R,16S,17R,19S)-13-(hydroxymethyl)-3,18,18-trimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311347
2-hydroxy-2-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]acetonitrile
CID 58311348
2-hydroxy-2-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetonitrile
CID 58311376

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide?
The IUPAC name of 2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide (CID 58311263) is 2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide.
What is the SMILES notation for 2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide?
The canonical SMILES for 2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide is C[C@H]1CCCCCCCCCC[C@@H](C(O)C(N)=O)CC(=O)[C@@H]2C3C(CN2C1=O)C3(C)C.
What is the InChIKey of 2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide?
The InChIKey is PFCCIEPMDOYQQL-UEZWRYGDSA-N. The full InChI is InChI=1S/C25H42N2O4/c1-16-12-10-8-6-4-5-7-9-11-13-17(22(29)23(26)30)14-19(28)21-20-18(25(20,2)3)15-27(21)24(16)31/h16-18,20-22,29H,4-15H2,1-3H3,(H2,26,30)/t16-,17+,18?,20?,21+,22?/m0/s1.
What are the key properties of 2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide?
2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide has a molecular weight of 434.62 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide is sourced from PubChem (CID 58311263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).