(1S,7R,10S,16E,21R)-21-benzyl-7-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

C26H34N4O6S2 — CID 12001304

IUPAC(1S,7R,10S,16E,21R)-21-benzyl-7-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
SMILESCC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](Cc3ccccc3)C(=O)N2)OC(=O)CNC1=O
InChIInChI=1S/C26H34N4O6S2/c1-16(2)23-26(35)27-14-22(32)36-18-10-6-7-11-37-38-15-20(25(34)30-23)29-24(33)19(28-21(31)13-18)12-17-8-4-3-5-9-17/h3-6,8-10,16,18-20,23H,7,11-15H2,1-2H3,(H,27,35)(H,28,31)(H,29,33)(H,30,34)/b10-6+/t18-,19-,20-,23-/m1/s1
InChIKeyZWBGVFFACJDLFV-YMLJOGPASA-N
MW562.71 g/mol
LogP1.11
Rot. Bonds3

About (1S,7R,10S,16E,21R)-21-benzyl-7-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

(1S,7R,10S,16E,21R)-21-benzyl-7-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 (PubChem CID 12001304) has the molecular formula C26H34N4O6S2 and a molecular weight of 562.71 g/mol. Its IUPAC name is (1S,7R,10S,16E,21R)-21-benzyl-7-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.

Molecular Properties

Compound Name(1S,7R,10S,16E,21R)-21-benzyl-7-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
PubChem CID12001304
Molecular FormulaC26H34N4O6S2
Molecular Weight562.71 g/mol
Exact Mass562.19
IUPAC Name(1S,7R,10S,16E,21R)-21-benzyl-7-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
SMILESCC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](Cc3ccccc3)C(=O)N2)OC(=O)CNC1=O
InChIInChI=1S/C26H34N4O6S2/c1-16(2)23-26(35)27-14-22(32)36-18-10-6-7-11-37-38-15-20(25(34)30-23)29-24(33)19(28-21(31)13-18)12-17-8-4-3-5-9-17/h3-6,8-10,16,18-20,23H,7,11-15H2,1-2H3,(H,27,35)(H,28,31)(H,29,33)(H,30,34)/b10-6+/t18-,19-,20-,23-/m1/s1
InChIKeyZWBGVFFACJDLFV-YMLJOGPASA-N
XLogP1.11
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 51.11
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,7R,10S,16E,21R)-21-benzyl-7-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7R,10S,16E,21R)-21-benzyl-7-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?
The IUPAC name of (1S,7R,10S,16E,21R)-21-benzyl-7-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 12001304) is (1S,7R,10S,16E,21R)-21-benzyl-7-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.
What is the SMILES notation for (1S,7R,10S,16E,21R)-21-benzyl-7-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?
The canonical SMILES for (1S,7R,10S,16E,21R)-21-benzyl-7-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 is CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](Cc3ccccc3)C(=O)N2)OC(=O)CNC1=O.
What is the InChIKey of (1S,7R,10S,16E,21R)-21-benzyl-7-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?
The InChIKey is ZWBGVFFACJDLFV-YMLJOGPASA-N. The full InChI is InChI=1S/C26H34N4O6S2/c1-16(2)23-26(35)27-14-22(32)36-18-10-6-7-11-37-38-15-20(25(34)30-23)29-24(33)19(28-21(31)13-18)12-17-8-4-3-5-9-17/h3-6,8-10,16,18-20,23H,7,11-15H2,1-2H3,(H,27,35)(H,28,31)(H,29,33)(H,30,34)/b10-6+/t18-,19-,20-,23-/m1/s1.
What are the key properties of (1S,7R,10S,16E,21R)-21-benzyl-7-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?
(1S,7R,10S,16E,21R)-21-benzyl-7-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 has a molecular weight of 562.71 g/mol, XLogP of 1.11, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,10S,16E,21R)-21-benzyl-7-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 is sourced from PubChem (CID 12001304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).