(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

C23H38N4O6 — CID 170410738

IUPAC(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
SMILESCC(C)N[C@]1(C)CN(C)C(=O)OC/C=C/COC(=O)N2CC[C@@](C(=O)C(C)C)(C2)NCC1=O
InChIInChI=1S/C23H38N4O6/c1-16(2)19(29)23-9-10-27(15-23)21(31)33-12-8-7-11-32-20(30)26(6)14-22(5,25-17(3)4)18(28)13-24-23/h7-8,16-17,24-25H,9-15H2,1-6H3/b8-7+/t22-,23+/m1/s1
InChIKeyWJOAVHLKNFGNFW-OFAYSJDISA-N
MW466.58 g/mol
LogP1.35
Rot. Bonds4

About (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

(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 (PubChem CID 170410738) has the molecular formula C23H38N4O6 and a molecular weight of 466.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170410738
Molecular FormulaC23H38N4O6
Molecular Weight466.58 g/mol
Exact Mass466.28
IUPAC Name(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
SMILESCC(C)N[C@]1(C)CN(C)C(=O)OC/C=C/COC(=O)N2CC[C@@](C(=O)C(C)C)(C2)NCC1=O
InChIInChI=1S/C23H38N4O6/c1-16(2)19(29)23-9-10-27(15-23)21(31)33-12-8-7-11-32-20(30)26(6)14-22(5,25-17(3)4)18(28)13-24-23/h7-8,16-17,24-25H,9-15H2,1-6H3/b8-7+/t22-,23+/m1/s1
InChIKeyWJOAVHLKNFGNFW-OFAYSJDISA-N
XLogP1.35
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
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
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
(3E,7R)-7-methyl-11-(2-methylpropanoyl)-7-(propan-2-ylamino)-1,10-diazabicyclo[9.1.1]tridec-3-en-8-one
CID 170410929
4-methyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-oxa-4-azaspiro[5.5]undec-9-en-3-one
CID 176864516
4-methyl-2-oxa-4-azaspiro[5.5]undecane-3,9-dione
CID 176864776
(8aS)-3-oxo-N-propan-2-yl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
CID 131632861

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)N[C@]1(C)CN(C)C(=O)OC/C=C/COC(=O)N2CC[C@@](C(=O)C(C)C)(C2)NCC1=O.
What is the InChIKey of (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?
The InChIKey is WJOAVHLKNFGNFW-OFAYSJDISA-N. The full InChI is InChI=1S/C23H38N4O6/c1-16(2)19(29)23-9-10-27(15-23)21(31)33-12-8-7-11-32-20(30)26(6)14-22(5,25-17(3)4)18(28)13-24-23/h7-8,16-17,24-25H,9-15H2,1-6H3/b8-7+/t22-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 466.58 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170410738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).