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

C22H32N4O8S2 — CID 12001303

IUPAC3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanoic acid
SMILESCC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCC(=O)O)C(=O)N2)OC(=O)CNC1=O
InChIInChI=1S/C22H32N4O8S2/c1-12(2)19-22(33)23-10-18(30)34-13-5-3-4-8-35-36-11-15(21(32)26-19)25-20(31)14(6-7-17(28)29)24-16(27)9-13/h3,5,12-15,19H,4,6-11H2,1-2H3,(H,23,33)(H,24,27)(H,25,31)(H,26,32)(H,28,29)/b5-3+/t13-,14-,15-,19-/m1/s1
InChIKeyMWOLHVCFHUKFDC-BZFOIPBXSA-N
MW544.65 g/mol
LogP-0.27
Rot. Bonds4

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

3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanoic acid (PubChem CID 12001303) has the molecular formula C22H32N4O8S2 and a molecular weight of 544.65 g/mol. Its IUPAC name is 3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanoic acid
PubChem CID12001303
Molecular FormulaC22H32N4O8S2
Molecular Weight544.65 g/mol
Exact Mass544.17
IUPAC Name3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanoic acid
SMILESCC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCC(=O)O)C(=O)N2)OC(=O)CNC1=O
InChIInChI=1S/C22H32N4O8S2/c1-12(2)19-22(33)23-10-18(30)34-13-5-3-4-8-35-36-11-15(21(32)26-19)25-20(31)14(6-7-17(28)29)24-16(27)9-13/h3,5,12-15,19H,4,6-11H2,1-2H3,(H,23,33)(H,24,27)(H,25,31)(H,26,32)(H,28,29)/b5-3+/t13-,14-,15-,19-/m1/s1
InChIKeyMWOLHVCFHUKFDC-BZFOIPBXSA-N
XLogP-0.27
TPSA180.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 5-0.27
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,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanoic acid with MolForge

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Related Compounds

N-(4-methylphenyl)sulfonyl-3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanamide
CID 46245463
(1S,5S,6R,9R,15E,20R)-5-hydroxy-20-(3-oxo-3-piperazin-1-ylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 44544456
(7R,16E,21R)-7-[(4-methoxyphenyl)methyl]-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 163595070
(1S,7S,10S,16E)-7-(naphthalen-1-ylmethyl)-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 90321329
5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 75628706
(1S,5R,6R,15E,20S)-5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 51349109
(1S,4R,7R,11S,12E,21S)-21-[(1R)-1-hydroxyethyl]-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 11284377
(1S,5R,6R,9S,15Z,20R)-5-hydroxy-20-(2-methylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 87471884
(1S,5R,6R,9S,20R)-5-hydroxy-20-(2-methylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 173087681
N-ethyl-N-(2-hydroxyethyl)-3-[(1R,10R,16E)-3,6,9,19,22-pentaoxospiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-21-yl]propanamide
CID 44545461
(1S,10S,21R)-7-cyclopropyl-21-(pyridin-4-ylmethyl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 123538650
(1S,5S,6R,9S,15E)-5-hydroxy-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
CID 25009973

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanoic acid?
The IUPAC name of 3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanoic acid (CID 12001303) is 3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanoic acid?
The canonical SMILES for 3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanoic acid is CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCC(=O)O)C(=O)N2)OC(=O)CNC1=O.
What is the InChIKey of 3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanoic acid?
The InChIKey is MWOLHVCFHUKFDC-BZFOIPBXSA-N. The full InChI is InChI=1S/C22H32N4O8S2/c1-12(2)19-22(33)23-10-18(30)34-13-5-3-4-8-35-36-11-15(21(32)26-19)25-20(31)14(6-7-17(28)29)24-16(27)9-13/h3,5,12-15,19H,4,6-11H2,1-2H3,(H,23,33)(H,24,27)(H,25,31)(H,26,32)(H,28,29)/b5-3+/t13-,14-,15-,19-/m1/s1.
What are the key properties of 3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanoic acid?
3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanoic acid has a molecular weight of 544.65 g/mol, XLogP of -0.27, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,7R,10S,16E,21R)-3,6,9,19,22-pentaoxo-7-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-en-21-yl]propanoic acid is sourced from PubChem (CID 12001303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).