(1S,7S,10S,16E,21R)-7-(2-methylpropyl)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

C23H36N4O6S2 — CID 71542607

IUPAC(1S,7S,10S,16E,21R)-7-(2-methylpropyl)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)CNC1=O
InChIInChI=1S/C23H36N4O6S2/c1-13(2)9-16-21(30)24-11-19(29)33-15-7-5-6-8-34-35-12-17(22(31)25-16)26-23(32)20(14(3)4)27-18(28)10-15/h5,7,13-17,20H,6,8-12H2,1-4H3,(H,24,30)(H,25,31)(H,26,32)(H,27,28)/b7-5+/t15-,16+,17-,20-/m1/s1
InChIKeyZQDOELMUWDIGTJ-ZBCMEMONSA-N
MW528.70 g/mol
LogP0.92
Rot. Bonds3

About (1S,7S,10S,16E,21R)-7-(2-methylpropyl)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

(1S,7S,10S,16E,21R)-7-(2-methylpropyl)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone (PubChem CID 71542607) has the molecular formula C23H36N4O6S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is (1S,7S,10S,16E,21R)-7-(2-methylpropyl)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone.

Molecular Properties

Compound Name(1S,7S,10S,16E,21R)-7-(2-methylpropyl)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
PubChem CID71542607
Molecular FormulaC23H36N4O6S2
Molecular Weight528.70 g/mol
Exact Mass528.21
IUPAC Name(1S,7S,10S,16E,21R)-7-(2-methylpropyl)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)CNC1=O
InChIInChI=1S/C23H36N4O6S2/c1-13(2)9-16-21(30)24-11-19(29)33-15-7-5-6-8-34-35-12-17(22(31)25-16)26-23(32)20(14(3)4)27-18(28)10-15/h5,7,13-17,20H,6,8-12H2,1-4H3,(H,24,30)(H,25,31)(H,26,32)(H,27,28)/b7-5+/t15-,16+,17-,20-/m1/s1
InChIKeyZQDOELMUWDIGTJ-ZBCMEMONSA-N
XLogP0.92
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,7S,10S,16E,21R)-7-(2-methylpropyl)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,10S,16E,21R)-7-(2-methylpropyl)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?
The IUPAC name of (1S,7S,10S,16E,21R)-7-(2-methylpropyl)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone (CID 71542607) is (1S,7S,10S,16E,21R)-7-(2-methylpropyl)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone.
What is the SMILES notation for (1S,7S,10S,16E,21R)-7-(2-methylpropyl)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?
The canonical SMILES for (1S,7S,10S,16E,21R)-7-(2-methylpropyl)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone is CC(C)C[C@@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)CNC1=O.
What is the InChIKey of (1S,7S,10S,16E,21R)-7-(2-methylpropyl)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?
The InChIKey is ZQDOELMUWDIGTJ-ZBCMEMONSA-N. The full InChI is InChI=1S/C23H36N4O6S2/c1-13(2)9-16-21(30)24-11-19(29)33-15-7-5-6-8-34-35-12-17(22(31)25-16)26-23(32)20(14(3)4)27-18(28)10-15/h5,7,13-17,20H,6,8-12H2,1-4H3,(H,24,30)(H,25,31)(H,26,32)(H,27,28)/b7-5+/t15-,16+,17-,20-/m1/s1.
What are the key properties of (1S,7S,10S,16E,21R)-7-(2-methylpropyl)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone?
(1S,7S,10S,16E,21R)-7-(2-methylpropyl)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone has a molecular weight of 528.70 g/mol, XLogP of 0.92, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,10S,16E,21R)-7-(2-methylpropyl)-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone is sourced from PubChem (CID 71542607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).