(12S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.1.1]octadec-5-ene-2,13-dione

C23H39N3O4 — CID 161026131

IUPAC(12S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.1.1]octadec-5-ene-2,13-dione
SMILESCC(C)N[C@@]1(C)CCCCCC=CCOC(=O)N2CC(C(=O)C(C)C)(C2)NCC1=O
InChIInChI=1S/C23H39N3O4/c1-17(2)20(28)23-15-26(16-23)21(29)30-13-11-9-7-6-8-10-12-22(5,25-18(3)4)19(27)14-24-23/h9,11,17-18,24-25H,6-8,10,12-16H2,1-5H3/t22-/m0/s1
InChIKeyOBKQGQGSIZVXNN-QFIPXVFZSA-N
MW421.58 g/mol
LogP2.84
Rot. Bonds4

About (12S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.1.1]octadec-5-ene-2,13-dione

(12S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.1.1]octadec-5-ene-2,13-dione (PubChem CID 161026131) has the molecular formula C23H39N3O4 and a molecular weight of 421.58 g/mol. Its IUPAC name is (12S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.1.1]octadec-5-ene-2,13-dione.

Molecular Properties

Compound Name(12S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.1.1]octadec-5-ene-2,13-dione
PubChem CID161026131
Molecular FormulaC23H39N3O4
Molecular Weight421.58 g/mol
Exact Mass421.29
IUPAC Name(12S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.1.1]octadec-5-ene-2,13-dione
SMILESCC(C)N[C@@]1(C)CCCCCC=CCOC(=O)N2CC(C(=O)C(C)C)(C2)NCC1=O
InChIInChI=1S/C23H39N3O4/c1-17(2)20(28)23-15-26(16-23)21(29)30-13-11-9-7-6-8-10-12-22(5,25-18(3)4)19(27)14-24-23/h9,11,17-18,24-25H,6-8,10,12-16H2,1-5H3/t22-/m0/s1
InChIKeyOBKQGQGSIZVXNN-QFIPXVFZSA-N
XLogP2.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (12S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.1.1]octadec-5-ene-2,13-dione with MolForge

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Related Compounds

(5Z,12R,16R)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.2.1]nonadec-5-ene-2,13-dione
CID 170410906
(12S,16S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.2.1]nonadec-5-ene-2,13-dione;sulfane
CID 160774210
(11S,15S)-11-methyl-15-(2-methylpropanoyl)-11-(propan-2-ylamino)-3-oxa-1,14-diazabicyclo[13.2.1]octadec-5-ene-2,12-dione
CID 159307744
(10R,14S)-10-methyl-14-(2-methylpropanoyl)-10-(propan-2-ylamino)-3-oxa-1,13-diazabicyclo[12.2.1]heptadec-5-ene-2,11-dione
CID 174152375
(5E,12R,16S)-10,12-dimethyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3,8-dioxa-1,10,15-triazabicyclo[14.2.1]nonadec-5-ene-2,9,13-trione
CID 170410738
(3E,7R)-7-methyl-11-(2-methylpropanoyl)-7-(propan-2-ylamino)-1,10-diazabicyclo[9.1.1]tridec-3-en-8-one
CID 170410929
8-methyl-8-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,9-diazabicyclo[10.1.1]tetradec-5-ene-2,11-dione
CID 162057684
sulfane;(6S,10S)-3,6,10,13-tetramethyl-6-(2-methylpropanoyl)-10-(propan-2-ylamino)-1,15-dioxa-3,7,13-triazacyclononadec-17-ene-2,9,14-trione
CID 160830721
(5E,13S)-10,13-dimethyl-13-(2-methylpropanoyl)-17-(propan-2-ylamino)-3,8-dioxa-1,10,14-triazabicyclo[15.1.1]nonadec-5-ene-2,9,16-trione
CID 170410577
2-methyl-1-(1-methylcycloundecyl)propan-1-one
CID 123902684
(13Z)-1,4-dioxacyclopentadec-13-ene-2,3-dione
CID 100934797
3,3-dimethyl-oxacyclopentadecan-2-one
CID 71147227

Frequently Asked Questions

What is the IUPAC name of (12S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.1.1]octadec-5-ene-2,13-dione?
The IUPAC name of (12S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.1.1]octadec-5-ene-2,13-dione (CID 161026131) is (12S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.1.1]octadec-5-ene-2,13-dione.
What is the SMILES notation for (12S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.1.1]octadec-5-ene-2,13-dione?
The canonical SMILES for (12S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.1.1]octadec-5-ene-2,13-dione is CC(C)N[C@@]1(C)CCCCCC=CCOC(=O)N2CC(C(=O)C(C)C)(C2)NCC1=O.
What is the InChIKey of (12S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.1.1]octadec-5-ene-2,13-dione?
The InChIKey is OBKQGQGSIZVXNN-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H39N3O4/c1-17(2)20(28)23-15-26(16-23)21(29)30-13-11-9-7-6-8-10-12-22(5,25-18(3)4)19(27)14-24-23/h9,11,17-18,24-25H,6-8,10,12-16H2,1-5H3/t22-/m0/s1.
What are the key properties of (12S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.1.1]octadec-5-ene-2,13-dione?
(12S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.1.1]octadec-5-ene-2,13-dione has a molecular weight of 421.58 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-methyl-16-(2-methylpropanoyl)-12-(propan-2-ylamino)-3-oxa-1,15-diazabicyclo[14.1.1]octadec-5-ene-2,13-dione is sourced from PubChem (CID 161026131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).