(1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone

C25H38N4O5S2 — CID 155416048

IUPAC(1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone
SMILESC=C1NC(C(C)C)C(=O)O[C@@H]2/C=C\CCSSCC(NC(=O)[C@H](C(C)C)NC(=O)C2)C(=O)N/C1=C/C
InChIInChI=1S/C25H38N4O5S2/c1-7-18-16(6)26-22(15(4)5)25(33)34-17-10-8-9-11-35-36-13-19(23(31)27-18)28-24(32)21(14(2)3)29-20(30)12-17/h7-8,10,14-15,17,19,21-22,26H,6,9,11-13H2,1-5H3,(H,27,31)(H,28,32)(H,29,30)/b10-8-,18-7+/t17-,19?,21+,22?/m1/s1
InChIKeyVZCLVEHEFUCLOV-MPVUYMOHSA-N
MW538.74 g/mol
LogP2.42
Rot. Bonds2

About (1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone

(1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone (PubChem CID 155416048) has the molecular formula C25H38N4O5S2 and a molecular weight of 538.74 g/mol. Its IUPAC name is (1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone.

Molecular Properties

Compound Name(1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone
PubChem CID155416048
Molecular FormulaC25H38N4O5S2
Molecular Weight538.74 g/mol
Exact Mass538.23
IUPAC Name(1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone
SMILESC=C1NC(C(C)C)C(=O)O[C@@H]2/C=C\CCSSCC(NC(=O)[C@H](C(C)C)NC(=O)C2)C(=O)N/C1=C/C
InChIInChI=1S/C25H38N4O5S2/c1-7-18-16(6)26-22(15(4)5)25(33)34-17-10-8-9-11-35-36-13-19(23(31)27-18)28-24(32)21(14(2)3)29-20(30)12-17/h7-8,10,14-15,17,19,21-22,26H,6,9,11-13H2,1-5H3,(H,27,31)(H,28,32)(H,29,30)/b10-8-,18-7+/t17-,19?,21+,22?/m1/s1
InChIKeyVZCLVEHEFUCLOV-MPVUYMOHSA-N
XLogP2.42
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.74
LogP ≤ 52.42
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,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone with MolForge

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Related Compounds

Romidepsin
CID 5352062
Romidepsin reduced
CID 9828788
(1S,4S,7Z,10S,16E,21R)-7-Ethylidene-4,21-bis(1-methylethyl)-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo(8.7.6)tricos-16-ene-3,6,9,19,22-pentone
CID 56840936
7-Ethylidene-4,21-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 3425
(1S,7R,10S,16E,21R)-21-methyl-7-(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 11963978
(e)-(1s,7r,10s,21r)-7,21-Diisopropyl-2-oxa-12,13-dithia-5,8,20,23-tetraaza-bicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentaone
CID 12001305
(1S,7R,10S,16E,21R)-7-(2-methylpropyl)-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 71542606
Cyclo[(2Z)-2-amino-2-butenoyl-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenoyl-D-valyl-D-cysteinyl], cyclic (3-->5)-disulfide
CID 57515973
(1S,7Z,10S,16E,21R)-7-ethylidene-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 59669363
(1S,10S,16E,21R)-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 71542508
(1S,7R,10S,16E,21R)-7-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 71542509
(1S,7S,10S,16E,21R)-7-(2-methylpropyl)-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 71542607

Frequently Asked Questions

What is the IUPAC name of (1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone?
The IUPAC name of (1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone (CID 155416048) is (1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone.
What is the SMILES notation for (1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone?
The canonical SMILES for (1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone is C=C1NC(C(C)C)C(=O)O[C@@H]2/C=C\CCSSCC(NC(=O)[C@H](C(C)C)NC(=O)C2)C(=O)N/C1=C/C.
What is the InChIKey of (1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone?
The InChIKey is VZCLVEHEFUCLOV-MPVUYMOHSA-N. The full InChI is InChI=1S/C25H38N4O5S2/c1-7-18-16(6)26-22(15(4)5)25(33)34-17-10-8-9-11-35-36-13-19(23(31)27-18)28-24(32)21(14(2)3)29-20(30)12-17/h7-8,10,14-15,17,19,21-22,26H,6,9,11-13H2,1-5H3,(H,27,31)(H,28,32)(H,29,30)/b10-8-,18-7+/t17-,19?,21+,22?/m1/s1.
What are the key properties of (1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone?
(1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone has a molecular weight of 538.74 g/mol, XLogP of 2.42, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7E,16Z,21S)-7-ethylidene-6-methylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,9,19,22-tetrone is sourced from PubChem (CID 155416048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).