(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

C24H45N3O4S2 — CID 160774210

IUPAC(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
SMILESCC(C)N[C@@]1(C)CCCCCC=CCOC(=O)N2CC[C@@](C(=O)C(C)C)(C2)NCC1=O.S.S
InChIInChI=1S/C24H41N3O4.2H2S/c1-18(2)21(29)24-13-14-27(17-24)22(30)31-15-11-9-7-6-8-10-12-23(5,26-19(3)4)20(28)16-25-24;;/h9,11,18-19,25-26H,6-8,10,12-17H2,1-5H3;2*1H2/t23-,24-;;/m0../s1
InChIKeyRZSNGKYAVIWSDX-WLKYSPGFSA-N
MW503.78 g/mol
LogP3.45
Rot. Bonds4

About (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

(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 (PubChem CID 160774210) has the molecular formula C24H45N3O4S2 and a molecular weight of 503.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160774210
Molecular FormulaC24H45N3O4S2
Molecular Weight503.78 g/mol
Exact Mass503.29
IUPAC Name(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
SMILESCC(C)N[C@@]1(C)CCCCCC=CCOC(=O)N2CC[C@@](C(=O)C(C)C)(C2)NCC1=O.S.S
InChIInChI=1S/C24H41N3O4.2H2S/c1-18(2)21(29)24-13-14-27(17-24)22(30)31-15-11-9-7-6-8-10-12-23(5,26-19(3)4)20(28)16-25-24;;/h9,11,18-19,25-26H,6-8,10,12-17H2,1-5H3;2*1H2/t23-,24-;;/m0../s1
InChIKeyRZSNGKYAVIWSDX-WLKYSPGFSA-N
XLogP3.45
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.78
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
(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
(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
(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
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
(3E,7R)-7-methyl-11-(2-methylpropanoyl)-7-(propan-2-ylamino)-1,10-diazabicyclo[9.1.1]tridec-3-en-8-one
CID 170410929
(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
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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)N[C@@]1(C)CCCCCC=CCOC(=O)N2CC[C@@](C(=O)C(C)C)(C2)NCC1=O.S.S.
What is the InChIKey of (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?
The InChIKey is RZSNGKYAVIWSDX-WLKYSPGFSA-N. The full InChI is InChI=1S/C24H41N3O4.2H2S/c1-18(2)21(29)24-13-14-27(17-24)22(30)31-15-11-9-7-6-8-10-12-23(5,26-19(3)4)20(28)16-25-24;;/h9,11,18-19,25-26H,6-8,10,12-17H2,1-5H3;2*1H2/t23-,24-;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 503.78 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160774210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).