(3S,7E,9R,13S,17E,19R)-9,19-dimethyl-3,13-bis(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacycloicosa-7,17-diene-2,5,12,15-tetrone

C24H38N2O6S2 — CID 6419651

IUPAC(3S,7E,9R,13S,17E,19R)-9,19-dimethyl-3,13-bis(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacycloicosa-7,17-diene-2,5,12,15-tetrone
SMILESCSCC[C@@H]1NC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](CCSC)NC(=O)C/C=C/[C@@H](C)COC1=O
InChIInChI=1S/C24H38N2O6S2/c1-17-7-5-9-21(27)26-20(12-14-34-4)24(30)32-16-18(2)8-6-10-22(28)25-19(11-13-33-3)23(29)31-15-17/h5-8,17-20H,9-16H2,1-4H3,(H,25,28)(H,26,27)/b7-5+,8-6+/t17-,18-,19+,20+/m1/s1
InChIKeyFVHUOHJFRQCFMX-RSZCOJRZSA-N
MW514.71 g/mol
LogP2.73
Rot. Bonds6

About (3S,7E,9R,13S,17E,19R)-9,19-dimethyl-3,13-bis(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacycloicosa-7,17-diene-2,5,12,15-tetrone

(3S,7E,9R,13S,17E,19R)-9,19-dimethyl-3,13-bis(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacycloicosa-7,17-diene-2,5,12,15-tetrone (PubChem CID 6419651) has the molecular formula C24H38N2O6S2 and a molecular weight of 514.71 g/mol. Its IUPAC name is (3S,7E,9R,13S,17E,19R)-9,19-dimethyl-3,13-bis(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacycloicosa-7,17-diene-2,5,12,15-tetrone.

Molecular Properties

Compound Name(3S,7E,9R,13S,17E,19R)-9,19-dimethyl-3,13-bis(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacycloicosa-7,17-diene-2,5,12,15-tetrone
PubChem CID6419651
Molecular FormulaC24H38N2O6S2
Molecular Weight514.71 g/mol
Exact Mass514.22
IUPAC Name(3S,7E,9R,13S,17E,19R)-9,19-dimethyl-3,13-bis(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacycloicosa-7,17-diene-2,5,12,15-tetrone
SMILESCSCC[C@@H]1NC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](CCSC)NC(=O)C/C=C/[C@@H](C)COC1=O
InChIInChI=1S/C24H38N2O6S2/c1-17-7-5-9-21(27)26-20(12-14-34-4)24(30)32-16-18(2)8-6-10-22(28)25-19(11-13-33-3)23(29)31-15-17/h5-8,17-20H,9-16H2,1-4H3,(H,25,28)(H,26,27)/b7-5+,8-6+/t17-,18-,19+,20+/m1/s1
InChIKeyFVHUOHJFRQCFMX-RSZCOJRZSA-N
XLogP2.73
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.71
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,7E,9R,13S,17E,19R)-9,19-dimethyl-3,13-bis(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacycloicosa-7,17-diene-2,5,12,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7E,9R,13S,17E,19R)-9,19-dimethyl-3,13-bis(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacycloicosa-7,17-diene-2,5,12,15-tetrone?
The IUPAC name of (3S,7E,9R,13S,17E,19R)-9,19-dimethyl-3,13-bis(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacycloicosa-7,17-diene-2,5,12,15-tetrone (CID 6419651) is (3S,7E,9R,13S,17E,19R)-9,19-dimethyl-3,13-bis(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacycloicosa-7,17-diene-2,5,12,15-tetrone.
What is the SMILES notation for (3S,7E,9R,13S,17E,19R)-9,19-dimethyl-3,13-bis(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacycloicosa-7,17-diene-2,5,12,15-tetrone?
The canonical SMILES for (3S,7E,9R,13S,17E,19R)-9,19-dimethyl-3,13-bis(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacycloicosa-7,17-diene-2,5,12,15-tetrone is CSCC[C@@H]1NC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](CCSC)NC(=O)C/C=C/[C@@H](C)COC1=O.
What is the InChIKey of (3S,7E,9R,13S,17E,19R)-9,19-dimethyl-3,13-bis(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacycloicosa-7,17-diene-2,5,12,15-tetrone?
The InChIKey is FVHUOHJFRQCFMX-RSZCOJRZSA-N. The full InChI is InChI=1S/C24H38N2O6S2/c1-17-7-5-9-21(27)26-20(12-14-34-4)24(30)32-16-18(2)8-6-10-22(28)25-19(11-13-33-3)23(29)31-15-17/h5-8,17-20H,9-16H2,1-4H3,(H,25,28)(H,26,27)/b7-5+,8-6+/t17-,18-,19+,20+/m1/s1.
What are the key properties of (3S,7E,9R,13S,17E,19R)-9,19-dimethyl-3,13-bis(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacycloicosa-7,17-diene-2,5,12,15-tetrone?
(3S,7E,9R,13S,17E,19R)-9,19-dimethyl-3,13-bis(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacycloicosa-7,17-diene-2,5,12,15-tetrone has a molecular weight of 514.71 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7E,9R,13S,17E,19R)-9,19-dimethyl-3,13-bis(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacycloicosa-7,17-diene-2,5,12,15-tetrone is sourced from PubChem (CID 6419651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).