4,7,21-trimethyl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricosane-3,6,9,19,22-pentone

C19H30N4O6S2 — CID 59887730

IUPAC4,7,21-trimethyl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricosane-3,6,9,19,22-pentone
SMILESCC1NC(=O)CC2CCCCSSCC(NC1=O)C(=O)NC(C)C(=O)NC(C)C(=O)O2
InChIInChI=1S/C19H30N4O6S2/c1-10-17(26)23-14-9-31-30-7-5-4-6-13(8-15(24)20-10)29-19(28)12(3)22-16(25)11(2)21-18(14)27/h10-14H,4-9H2,1-3H3,(H,20,24)(H,21,27)(H,22,25)(H,23,26)
InChIKeyNMZKINGVFNSDAK-UHFFFAOYSA-N
MW474.61 g/mol
LogP-0.13
Rot. Bonds

About 4,7,21-trimethyl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricosane-3,6,9,19,22-pentone

4,7,21-trimethyl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricosane-3,6,9,19,22-pentone (PubChem CID 59887730) has the molecular formula C19H30N4O6S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 4,7,21-trimethyl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricosane-3,6,9,19,22-pentone.

Molecular Properties

Compound Name4,7,21-trimethyl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricosane-3,6,9,19,22-pentone
PubChem CID59887730
Molecular FormulaC19H30N4O6S2
Molecular Weight474.61 g/mol
Exact Mass474.16
IUPAC Name4,7,21-trimethyl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricosane-3,6,9,19,22-pentone
SMILESCC1NC(=O)CC2CCCCSSCC(NC1=O)C(=O)NC(C)C(=O)NC(C)C(=O)O2
InChIInChI=1S/C19H30N4O6S2/c1-10-17(26)23-14-9-31-30-7-5-4-6-13(8-15(24)20-10)29-19(28)12(3)22-16(25)11(2)21-18(14)27/h10-14H,4-9H2,1-3H3,(H,20,24)(H,21,27)(H,22,25)(H,23,26)
InChIKeyNMZKINGVFNSDAK-UHFFFAOYSA-N
XLogP-0.13
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7,21-trimethyl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricosane-3,6,9,19,22-pentone?
The IUPAC name of 4,7,21-trimethyl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricosane-3,6,9,19,22-pentone (CID 59887730) is 4,7,21-trimethyl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricosane-3,6,9,19,22-pentone.
What is the SMILES notation for 4,7,21-trimethyl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricosane-3,6,9,19,22-pentone?
The canonical SMILES for 4,7,21-trimethyl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricosane-3,6,9,19,22-pentone is CC1NC(=O)CC2CCCCSSCC(NC1=O)C(=O)NC(C)C(=O)NC(C)C(=O)O2.
What is the InChIKey of 4,7,21-trimethyl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricosane-3,6,9,19,22-pentone?
The InChIKey is NMZKINGVFNSDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O6S2/c1-10-17(26)23-14-9-31-30-7-5-4-6-13(8-15(24)20-10)29-19(28)12(3)22-16(25)11(2)21-18(14)27/h10-14H,4-9H2,1-3H3,(H,20,24)(H,21,27)(H,22,25)(H,23,26).
What are the key properties of 4,7,21-trimethyl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricosane-3,6,9,19,22-pentone?
4,7,21-trimethyl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricosane-3,6,9,19,22-pentone has a molecular weight of 474.61 g/mol, XLogP of -0.13, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,21-trimethyl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricosane-3,6,9,19,22-pentone is sourced from PubChem (CID 59887730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).