3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]-N-(2,2,2-trifluoroethyl)propanamide

C23H31F3N4O7S2 — CID 44538907

IUPAC3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(CC[C@H]1NC(=O)C[C@H]2/C=C\CCSSC[C@@H](NC1=O)C(=O)NC1(CC1)C(O)CC(=O)O2)NCC(F)(F)F
InChIInChI=1S/C23H31F3N4O7S2/c24-23(25,26)12-27-17(32)5-4-14-20(35)29-15-11-39-38-8-2-1-3-13(9-18(33)28-14)37-19(34)10-16(31)22(6-7-22)30-21(15)36/h1,3,13-16,31H,2,4-12H2,(H,27,32)(H,28,33)(H,29,35)(H,30,36)/b3-1-/t13-,14-,15-,16?/m1/s1
InChIKeyHEFKQENPFUNXDV-GEYBEZPKSA-N
MW596.65 g/mol
LogP0.47
Rot. Bonds4

About 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]-N-(2,2,2-trifluoroethyl)propanamide

3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 44538907) has the molecular formula C23H31F3N4O7S2 and a molecular weight of 596.65 g/mol. Its IUPAC name is 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID44538907
Molecular FormulaC23H31F3N4O7S2
Molecular Weight596.65 g/mol
Exact Mass596.16
IUPAC Name3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(CC[C@H]1NC(=O)C[C@H]2/C=C\CCSSC[C@@H](NC1=O)C(=O)NC1(CC1)C(O)CC(=O)O2)NCC(F)(F)F
InChIInChI=1S/C23H31F3N4O7S2/c24-23(25,26)12-27-17(32)5-4-14-20(35)29-15-11-39-38-8-2-1-3-13(9-18(33)28-14)37-19(34)10-16(31)22(6-7-22)30-21(15)36/h1,3,13-16,31H,2,4-12H2,(H,27,32)(H,28,33)(H,29,35)(H,30,36)/b3-1-/t13-,14-,15-,16?/m1/s1
InChIKeyHEFKQENPFUNXDV-GEYBEZPKSA-N
XLogP0.47
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.65
LogP ≤ 50.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]-N-(2,2,2-trifluoroethyl)propanamide (CID 44538907) is 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]-N-(2,2,2-trifluoroethyl)propanamide is O=C(CC[C@H]1NC(=O)C[C@H]2/C=C\CCSSC[C@@H](NC1=O)C(=O)NC1(CC1)C(O)CC(=O)O2)NCC(F)(F)F.
What is the InChIKey of 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is HEFKQENPFUNXDV-GEYBEZPKSA-N. The full InChI is InChI=1S/C23H31F3N4O7S2/c24-23(25,26)12-27-17(32)5-4-14-20(35)29-15-11-39-38-8-2-1-3-13(9-18(33)28-14)37-19(34)10-16(31)22(6-7-22)30-21(15)36/h1,3,13-16,31H,2,4-12H2,(H,27,32)(H,28,33)(H,29,35)(H,30,36)/b3-1-/t13-,14-,15-,16?/m1/s1.
What are the key properties of 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]-N-(2,2,2-trifluoroethyl)propanamide?
3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 596.65 g/mol, XLogP of 0.47, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 44538907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).