(1S,4R,7R,11S,12E,21S)-21-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone

C30H52N4O7S2Si — CID 11354395

IUPAC(1S,4R,7R,11S,12E,21S)-21-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone
SMILESCC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC(=O)[C@@H](C(C)C)NC1=O)C(=O)N[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O2
InChIInChI=1S/C30H52N4O7S2Si/c1-17(2)23-28(38)33-24(18(3)4)27(37)31-21-16-43-42-14-12-11-13-20(15-22(35)32-23)40-29(39)25(34-26(21)36)19(5)41-44(9,10)30(6,7)8/h11,13,17-21,23-25H,12,14-16H2,1-10H3,(H,31,37)(H,32,35)(H,33,38)(H,34,36)/b13-11+/t19-,20-,21-,23-,24-,25+/m1/s1
InChIKeyHKAVFRUOVRWHJR-UFURIKGWSA-N
MW672.99 g/mol
LogP3.30
Rot. Bonds5

About (1S,4R,7R,11S,12E,21S)-21-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone

(1S,4R,7R,11S,12E,21S)-21-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone (PubChem CID 11354395) has the molecular formula C30H52N4O7S2Si and a molecular weight of 672.99 g/mol. Its IUPAC name is (1S,4R,7R,11S,12E,21S)-21-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone.

Molecular Properties

Compound Name(1S,4R,7R,11S,12E,21S)-21-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone
PubChem CID11354395
Molecular FormulaC30H52N4O7S2Si
Molecular Weight672.99 g/mol
Exact Mass672.30
IUPAC Name(1S,4R,7R,11S,12E,21S)-21-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone
SMILESCC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC(=O)[C@@H](C(C)C)NC1=O)C(=O)N[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O2
InChIInChI=1S/C30H52N4O7S2Si/c1-17(2)23-28(38)33-24(18(3)4)27(37)31-21-16-43-42-14-12-11-13-20(15-22(35)32-23)40-29(39)25(34-26(21)36)19(5)41-44(9,10)30(6,7)8/h11,13,17-21,23-25H,12,14-16H2,1-10H3,(H,31,37)(H,32,35)(H,33,38)(H,34,36)/b13-11+/t19-,20-,21-,23-,24-,25+/m1/s1
InChIKeyHKAVFRUOVRWHJR-UFURIKGWSA-N
XLogP3.30
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.99
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,11S,12E,21S)-21-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone?
The IUPAC name of (1S,4R,7R,11S,12E,21S)-21-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone (CID 11354395) is (1S,4R,7R,11S,12E,21S)-21-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone.
What is the SMILES notation for (1S,4R,7R,11S,12E,21S)-21-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone?
The canonical SMILES for (1S,4R,7R,11S,12E,21S)-21-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone is CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC(=O)[C@@H](C(C)C)NC1=O)C(=O)N[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O2.
What is the InChIKey of (1S,4R,7R,11S,12E,21S)-21-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone?
The InChIKey is HKAVFRUOVRWHJR-UFURIKGWSA-N. The full InChI is InChI=1S/C30H52N4O7S2Si/c1-17(2)23-28(38)33-24(18(3)4)27(37)31-21-16-43-42-14-12-11-13-20(15-22(35)32-23)40-29(39)25(34-26(21)36)19(5)41-44(9,10)30(6,7)8/h11,13,17-21,23-25H,12,14-16H2,1-10H3,(H,31,37)(H,32,35)(H,33,38)(H,34,36)/b13-11+/t19-,20-,21-,23-,24-,25+/m1/s1.
What are the key properties of (1S,4R,7R,11S,12E,21S)-21-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone?
(1S,4R,7R,11S,12E,21S)-21-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone has a molecular weight of 672.99 g/mol, XLogP of 3.30, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,11S,12E,21S)-21-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,7-di(propan-2-yl)-23-oxa-16,17-dithia-2,5,8,20-tetrazabicyclo[9.7.5]tricos-12-ene-3,6,9,19,22-pentone is sourced from PubChem (CID 11354395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).