(1R,4S,9S,11R,14S,19S)-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,12-dione

C40H60N4O4S4 — CID 139190830

IUPAC(1R,4S,9S,11R,14S,19S)-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,12-dione
SMILESCS[C@@]12C[C@@H]3CCCC[C@@H]3N1C(=O)[C@]1(SC)C[C@@H]3CCCC[C@@H]3N1C2=O.CS[C@@]12C[C@@H]3CCCC[C@@H]3N1C(=O)[C@]1(SC)C[C@@H]3CCCC[C@@H]3N1C2=O
InChIInChI=1S/2C20H30N2O2S2/c2*1-25-19-11-13-7-3-5-9-15(13)21(19)18(24)20(26-2)12-14-8-4-6-10-16(14)22(20)17(19)23/h2*13-16H,3-12H2,1-2H3/t2*13-,14-,15-,16-,19+,20+/m00/s1
InChIKeyRIHYQIFTVJVGDP-YMRQLDFPSA-N
MW789.21 g/mol
LogP7.40
Rot. Bonds4

About (1R,4S,9S,11R,14S,19S)-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,12-dione

(1R,4S,9S,11R,14S,19S)-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,12-dione (PubChem CID 139190830) has the molecular formula C40H60N4O4S4 and a molecular weight of 789.21 g/mol. Its IUPAC name is (1R,4S,9S,11R,14S,19S)-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,12-dione.

Molecular Properties

Compound Name(1R,4S,9S,11R,14S,19S)-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,12-dione
PubChem CID139190830
Molecular FormulaC40H60N4O4S4
Molecular Weight789.21 g/mol
Exact Mass788.35
IUPAC Name(1R,4S,9S,11R,14S,19S)-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,12-dione
SMILESCS[C@@]12C[C@@H]3CCCC[C@@H]3N1C(=O)[C@]1(SC)C[C@@H]3CCCC[C@@H]3N1C2=O.CS[C@@]12C[C@@H]3CCCC[C@@H]3N1C(=O)[C@]1(SC)C[C@@H]3CCCC[C@@H]3N1C2=O
InChIInChI=1S/2C20H30N2O2S2/c2*1-25-19-11-13-7-3-5-9-15(13)21(19)18(24)20(26-2)12-14-8-4-6-10-16(14)22(20)17(19)23/h2*13-16H,3-12H2,1-2H3/t2*13-,14-,15-,16-,19+,20+/m00/s1
InChIKeyRIHYQIFTVJVGDP-YMRQLDFPSA-N
XLogP7.40
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.21
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1R,4S,9S,11R,14S,19S)-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,9S,11R,14S,19S)-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,12-dione?
The IUPAC name of (1R,4S,9S,11R,14S,19S)-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,12-dione (CID 139190830) is (1R,4S,9S,11R,14S,19S)-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,12-dione.
What is the SMILES notation for (1R,4S,9S,11R,14S,19S)-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,12-dione?
The canonical SMILES for (1R,4S,9S,11R,14S,19S)-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,12-dione is CS[C@@]12C[C@@H]3CCCC[C@@H]3N1C(=O)[C@]1(SC)C[C@@H]3CCCC[C@@H]3N1C2=O.CS[C@@]12C[C@@H]3CCCC[C@@H]3N1C(=O)[C@]1(SC)C[C@@H]3CCCC[C@@H]3N1C2=O.
What is the InChIKey of (1R,4S,9S,11R,14S,19S)-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,12-dione?
The InChIKey is RIHYQIFTVJVGDP-YMRQLDFPSA-N. The full InChI is InChI=1S/2C20H30N2O2S2/c2*1-25-19-11-13-7-3-5-9-15(13)21(19)18(24)20(26-2)12-14-8-4-6-10-16(14)22(20)17(19)23/h2*13-16H,3-12H2,1-2H3/t2*13-,14-,15-,16-,19+,20+/m00/s1.
What are the key properties of (1R,4S,9S,11R,14S,19S)-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,12-dione?
(1R,4S,9S,11R,14S,19S)-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,12-dione has a molecular weight of 789.21 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,9S,11R,14S,19S)-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosane-2,12-dione is sourced from PubChem (CID 139190830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).