(1S,7R,10S,16E,21R)-7,21-di(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

C22H34N4O6S2 — CID 12001305

IUPAC(1S,7R,10S,16E,21R)-7,21-di(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@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O2
InChIInChI=1S/C22H34N4O6S2/c1-12(2)18-21(30)23-10-17(28)32-14-7-5-6-8-33-34-11-15(20(29)26-18)24-22(31)19(13(3)4)25-16(27)9-14/h5,7,12-15,18-19H,6,8-11H2,1-4H3,(H,23,30)(H,24,31)(H,25,27)(H,26,29)/b7-5+/t14-,15-,18-,19-/m1/s1
InChIKeyYNBQKVQQYSCIRN-KXCVLRSSSA-N
MW514.67 g/mol
LogP0.53
Rot. Bonds2

About (1S,7R,10S,16E,21R)-7,21-di(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,7R,10S,16E,21R)-7,21-di(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 12001305) has the molecular formula C22H34N4O6S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is (1S,7R,10S,16E,21R)-7,21-di(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,7R,10S,16E,21R)-7,21-di(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 CID12001305
Molecular FormulaC22H34N4O6S2
Molecular Weight514.67 g/mol
Exact Mass514.19
IUPAC Name(1S,7R,10S,16E,21R)-7,21-di(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@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O2
InChIInChI=1S/C22H34N4O6S2/c1-12(2)18-21(30)23-10-17(28)32-14-7-5-6-8-33-34-11-15(20(29)26-18)24-22(31)19(13(3)4)25-16(27)9-14/h5,7,12-15,18-19H,6,8-11H2,1-4H3,(H,23,30)(H,24,31)(H,25,27)(H,26,29)/b7-5+/t14-,15-,18-,19-/m1/s1
InChIKeyYNBQKVQQYSCIRN-KXCVLRSSSA-N
XLogP0.53
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 50.53
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,7R,10S,16E,21R)-7,21-di(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,7R,10S,16E,21R)-7,21-di(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,7R,10S,16E,21R)-7,21-di(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 12001305) is (1S,7R,10S,16E,21R)-7,21-di(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,7R,10S,16E,21R)-7,21-di(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,7R,10S,16E,21R)-7,21-di(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@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O2.
What is the InChIKey of (1S,7R,10S,16E,21R)-7,21-di(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 YNBQKVQQYSCIRN-KXCVLRSSSA-N. The full InChI is InChI=1S/C22H34N4O6S2/c1-12(2)18-21(30)23-10-17(28)32-14-7-5-6-8-33-34-11-15(20(29)26-18)24-22(31)19(13(3)4)25-16(27)9-14/h5,7,12-15,18-19H,6,8-11H2,1-4H3,(H,23,30)(H,24,31)(H,25,27)(H,26,29)/b7-5+/t14-,15-,18-,19-/m1/s1.
What are the key properties of (1S,7R,10S,16E,21R)-7,21-di(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,7R,10S,16E,21R)-7,21-di(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 514.67 g/mol, XLogP of 0.53, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,10S,16E,21R)-7,21-di(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 12001305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).