(1S,2S,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-6-oxo-9-azapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-15-carboxamide

C24H36N2O2 — CID 54580380

IUPAC(1S,2S,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-6-oxo-9-azapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-15-carboxamide
SMILESCC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H36N2O2/c1-22(2,3)26-21(28)17-7-6-15-14-12-25-20-11-19(27)13-10-18(13)24(20,5)16(14)8-9-23(15,17)4/h11,13-18,25H,6-10,12H2,1-5H3,(H,26,28)/t13?,14-,15-,16-,17+,18?,23-,24-/m0/s1
InChIKeyVULKHKBSRQOBHO-RBEKHYMNSA-N
MW384.56 g/mol
LogP3.67
Rot. Bonds1

About (1S,2S,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-6-oxo-9-azapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-15-carboxamide

(1S,2S,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-6-oxo-9-azapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-15-carboxamide (PubChem CID 54580380) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is (1S,2S,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-6-oxo-9-azapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-15-carboxamide.

Molecular Properties

Compound Name(1S,2S,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-6-oxo-9-azapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-15-carboxamide
PubChem CID54580380
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Name(1S,2S,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-6-oxo-9-azapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-15-carboxamide
SMILESCC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H36N2O2/c1-22(2,3)26-21(28)17-7-6-15-14-12-25-20-11-19(27)13-10-18(13)24(20,5)16(14)8-9-23(15,17)4/h11,13-18,25H,6-10,12H2,1-5H3,(H,26,28)/t13?,14-,15-,16-,17+,18?,23-,24-/m0/s1
InChIKeyVULKHKBSRQOBHO-RBEKHYMNSA-N
XLogP3.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-6-oxo-9-azapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-15-carboxamide with MolForge

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Related Compounds

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CID 67615881
(1R,3aR,3bS,5aS,9aR,9bS,11aR)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 124748771
(1S,3bS,9aR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 142132828
(1S,3aR,3bS,5aR,9aR,9bR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 11869650
(3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67640367
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide
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(17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 122130323
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CID 170180213
(10R,13S,17S)-3-bromo-N-tert-butyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 134871052
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(8S,9S,10R,13S,14S)-4-bromo-N-tert-butyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 140979414

Frequently Asked Questions

What is the IUPAC name of (1S,2S,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-6-oxo-9-azapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-15-carboxamide?
The IUPAC name of (1S,2S,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-6-oxo-9-azapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-15-carboxamide (CID 54580380) is (1S,2S,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-6-oxo-9-azapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-15-carboxamide.
What is the SMILES notation for (1S,2S,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-6-oxo-9-azapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-15-carboxamide?
The canonical SMILES for (1S,2S,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-6-oxo-9-azapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-15-carboxamide is CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2S,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-6-oxo-9-azapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-15-carboxamide?
The InChIKey is VULKHKBSRQOBHO-RBEKHYMNSA-N. The full InChI is InChI=1S/C24H36N2O2/c1-22(2,3)26-21(28)17-7-6-15-14-12-25-20-11-19(27)13-10-18(13)24(20,5)16(14)8-9-23(15,17)4/h11,13-18,25H,6-10,12H2,1-5H3,(H,26,28)/t13?,14-,15-,16-,17+,18?,23-,24-/m0/s1.
What are the key properties of (1S,2S,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-6-oxo-9-azapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-15-carboxamide?
(1S,2S,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-6-oxo-9-azapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-15-carboxamide has a molecular weight of 384.56 g/mol, XLogP of 3.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,11S,12S,15S,16S)-N-tert-butyl-2,16-dimethyl-6-oxo-9-azapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-ene-15-carboxamide is sourced from PubChem (CID 54580380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).