4,4-dimethyl-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone

C21H30N4O5S2 — CID 174311405

IUPAC4,4-dimethyl-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone
SMILESCC(C)C1NC(=O)C(C)(C)NC(=O)c2csc(n2)CNC(=O)CC(/C=C/CCS)OC1=O
InChIInChI=1S/C21H30N4O5S2/c1-12(2)17-19(28)30-13(7-5-6-8-31)9-15(26)22-10-16-23-14(11-32-16)18(27)25-21(3,4)20(29)24-17/h5,7,11-13,17,31H,6,8-10H2,1-4H3,(H,22,26)(H,24,29)(H,25,27)/b7-5+
InChIKeyZASZPTHVPKWNCX-FNORWQNLSA-N
MW482.63 g/mol
LogP1.60
Rot. Bonds4

About 4,4-dimethyl-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone

4,4-dimethyl-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone (PubChem CID 174311405) has the molecular formula C21H30N4O5S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 4,4-dimethyl-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone.

Molecular Properties

Compound Name4,4-dimethyl-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone
PubChem CID174311405
Molecular FormulaC21H30N4O5S2
Molecular Weight482.63 g/mol
Exact Mass482.17
IUPAC Name4,4-dimethyl-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone
SMILESCC(C)C1NC(=O)C(C)(C)NC(=O)c2csc(n2)CNC(=O)CC(/C=C/CCS)OC1=O
InChIInChI=1S/C21H30N4O5S2/c1-12(2)17-19(28)30-13(7-5-6-8-31)9-15(26)22-10-16-23-14(11-32-16)18(27)25-21(3,4)20(29)24-17/h5,7,11-13,17,31H,6,8-10H2,1-4H3,(H,22,26)(H,24,29)(H,25,27)/b7-5+
InChIKeyZASZPTHVPKWNCX-FNORWQNLSA-N
XLogP1.60
TPSA126.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone?
The IUPAC name of 4,4-dimethyl-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone (CID 174311405) is 4,4-dimethyl-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone.
What is the SMILES notation for 4,4-dimethyl-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone?
The canonical SMILES for 4,4-dimethyl-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone is CC(C)C1NC(=O)C(C)(C)NC(=O)c2csc(n2)CNC(=O)CC(/C=C/CCS)OC1=O.
What is the InChIKey of 4,4-dimethyl-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone?
The InChIKey is ZASZPTHVPKWNCX-FNORWQNLSA-N. The full InChI is InChI=1S/C21H30N4O5S2/c1-12(2)17-19(28)30-13(7-5-6-8-31)9-15(26)22-10-16-23-14(11-32-16)18(27)25-21(3,4)20(29)24-17/h5,7,11-13,17,31H,6,8-10H2,1-4H3,(H,22,26)(H,24,29)(H,25,27)/b7-5+.
What are the key properties of 4,4-dimethyl-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone?
4,4-dimethyl-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone has a molecular weight of 482.63 g/mol, XLogP of 1.60, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone is sourced from PubChem (CID 174311405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).