3-[(1S,5R,7R,10S,13S,17E)-5-hydroxy-3,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-20,21-dithia-8,11,14-triazabicyclo[8.6.6]docos-17-en-13-yl]-N-(2,2,2-trifluoroethyl)propanamide

C24H35F3N4O7S2 — CID 44518460

IUPAC3-[(1S,5R,7R,10S,13S,17E)-5-hydroxy-3,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-20,21-dithia-8,11,14-triazabicyclo[8.6.6]docos-17-en-13-yl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)[C@H]1C[C@@H](O)CC(=O)O[C@@H]2/C=C/CSSC[C@@H](NC(=O)[C@H](CCC(=O)NCC(F)(F)F)NC(=O)C2)C(=O)N1
InChIInChI=1S/C24H35F3N4O7S2/c1-13(2)17-8-14(32)9-21(35)38-15-4-3-7-39-40-11-18(23(37)30-17)31-22(36)16(29-20(34)10-15)5-6-19(33)28-12-24(25,26)27/h3-4,13-18,32H,5-12H2,1-2H3,(H,28,33)(H,29,34)(H,30,37)(H,31,36)/b4-3+/t14-,15-,16+,17-,18-/m1/s1
InChIKeyYSIRTCBXXYMJBO-KOGXHUTDSA-N
MW612.69 g/mol
LogP0.96
Rot. Bonds5

About 3-[(1S,5R,7R,10S,13S,17E)-5-hydroxy-3,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-20,21-dithia-8,11,14-triazabicyclo[8.6.6]docos-17-en-13-yl]-N-(2,2,2-trifluoroethyl)propanamide

3-[(1S,5R,7R,10S,13S,17E)-5-hydroxy-3,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-20,21-dithia-8,11,14-triazabicyclo[8.6.6]docos-17-en-13-yl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 44518460) has the molecular formula C24H35F3N4O7S2 and a molecular weight of 612.69 g/mol. Its IUPAC name is 3-[(1S,5R,7R,10S,13S,17E)-5-hydroxy-3,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-20,21-dithia-8,11,14-triazabicyclo[8.6.6]docos-17-en-13-yl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-[(1S,5R,7R,10S,13S,17E)-5-hydroxy-3,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-20,21-dithia-8,11,14-triazabicyclo[8.6.6]docos-17-en-13-yl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID44518460
Molecular FormulaC24H35F3N4O7S2
Molecular Weight612.69 g/mol
Exact Mass612.19
IUPAC Name3-[(1S,5R,7R,10S,13S,17E)-5-hydroxy-3,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-20,21-dithia-8,11,14-triazabicyclo[8.6.6]docos-17-en-13-yl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)[C@H]1C[C@@H](O)CC(=O)O[C@@H]2/C=C/CSSC[C@@H](NC(=O)[C@H](CCC(=O)NCC(F)(F)F)NC(=O)C2)C(=O)N1
InChIInChI=1S/C24H35F3N4O7S2/c1-13(2)17-8-14(32)9-21(35)38-15-4-3-7-39-40-11-18(23(37)30-17)31-22(36)16(29-20(34)10-15)5-6-19(33)28-12-24(25,26)27/h3-4,13-18,32H,5-12H2,1-2H3,(H,28,33)(H,29,34)(H,30,37)(H,31,36)/b4-3+/t14-,15-,16+,17-,18-/m1/s1
InChIKeyYSIRTCBXXYMJBO-KOGXHUTDSA-N
XLogP0.96
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.69
LogP ≤ 50.96
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'}

Analyze 3-[(1S,5R,7R,10S,13S,17E)-5-hydroxy-3,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-20,21-dithia-8,11,14-triazabicyclo[8.6.6]docos-17-en-13-yl]-N-(2,2,2-trifluoroethyl)propanamide with MolForge

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Related Compounds

(1S,5S,6R,9S,15E,20R)-5-hydroxy-6-(2-methylpropyl)-20-(2-methylsulfanylethyl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 90665810
(1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-20-butyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 56676500
(2S,6R,9S,12R,13S)-12-[(2S)-butan-2-yl]-6-butyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
CID 56682413
(1S,5S,6R,9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 71717929
Spiruchostatin B
CID 139586641
(1S,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-6-(2-methylpropyl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 90665811
(1S,5S,6S,9S,15E,20R)-6-[(2S)-butan-2-yl]-20-butyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 70698114
(1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-8,20,23-triazatricyclo[8.7.6.24,7]pentacos-16-ene-3,9,19,22-tetrone
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CID 44538907
3-[(1S,5S,6R,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxo-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-20-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 88230400

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R,7R,10S,13S,17E)-5-hydroxy-3,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-20,21-dithia-8,11,14-triazabicyclo[8.6.6]docos-17-en-13-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-[(1S,5R,7R,10S,13S,17E)-5-hydroxy-3,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-20,21-dithia-8,11,14-triazabicyclo[8.6.6]docos-17-en-13-yl]-N-(2,2,2-trifluoroethyl)propanamide (CID 44518460) is 3-[(1S,5R,7R,10S,13S,17E)-5-hydroxy-3,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-20,21-dithia-8,11,14-triazabicyclo[8.6.6]docos-17-en-13-yl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-[(1S,5R,7R,10S,13S,17E)-5-hydroxy-3,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-20,21-dithia-8,11,14-triazabicyclo[8.6.6]docos-17-en-13-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-[(1S,5R,7R,10S,13S,17E)-5-hydroxy-3,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-20,21-dithia-8,11,14-triazabicyclo[8.6.6]docos-17-en-13-yl]-N-(2,2,2-trifluoroethyl)propanamide is CC(C)[C@H]1C[C@@H](O)CC(=O)O[C@@H]2/C=C/CSSC[C@@H](NC(=O)[C@H](CCC(=O)NCC(F)(F)F)NC(=O)C2)C(=O)N1.
What is the InChIKey of 3-[(1S,5R,7R,10S,13S,17E)-5-hydroxy-3,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-20,21-dithia-8,11,14-triazabicyclo[8.6.6]docos-17-en-13-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is YSIRTCBXXYMJBO-KOGXHUTDSA-N. The full InChI is InChI=1S/C24H35F3N4O7S2/c1-13(2)17-8-14(32)9-21(35)38-15-4-3-7-39-40-11-18(23(37)30-17)31-22(36)16(29-20(34)10-15)5-6-19(33)28-12-24(25,26)27/h3-4,13-18,32H,5-12H2,1-2H3,(H,28,33)(H,29,34)(H,30,37)(H,31,36)/b4-3+/t14-,15-,16+,17-,18-/m1/s1.
What are the key properties of 3-[(1S,5R,7R,10S,13S,17E)-5-hydroxy-3,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-20,21-dithia-8,11,14-triazabicyclo[8.6.6]docos-17-en-13-yl]-N-(2,2,2-trifluoroethyl)propanamide?
3-[(1S,5R,7R,10S,13S,17E)-5-hydroxy-3,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-20,21-dithia-8,11,14-triazabicyclo[8.6.6]docos-17-en-13-yl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 612.69 g/mol, XLogP of 0.96, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R,7R,10S,13S,17E)-5-hydroxy-3,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-20,21-dithia-8,11,14-triazabicyclo[8.6.6]docos-17-en-13-yl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 44518460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).