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

C26H34N4O6S2 — CID 71542604

IUPAC(1S,7S,10S,16E,21R)-7-benzyl-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
SMILESCC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O2
InChIInChI=1S/C26H34N4O6S2/c1-16(2)23-26(35)29-20-15-38-37-11-7-6-10-18(13-21(31)30-23)36-22(32)14-27-24(33)19(28-25(20)34)12-17-8-4-3-5-9-17/h3-6,8-10,16,18-20,23H,7,11-15H2,1-2H3,(H,27,33)(H,28,34)(H,29,35)(H,30,31)/b10-6+/t18-,19+,20-,23-/m1/s1
InChIKeyRTUUWGNYWYQPCL-PVDTTYOVSA-N
MW562.71 g/mol
LogP1.11
Rot. Bonds3

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

(1S,7S,10S,16E,21R)-7-benzyl-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 (PubChem CID 71542604) has the molecular formula C26H34N4O6S2 and a molecular weight of 562.71 g/mol. Its IUPAC name is (1S,7S,10S,16E,21R)-7-benzyl-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.

Molecular Properties

Compound Name(1S,7S,10S,16E,21R)-7-benzyl-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
PubChem CID71542604
Molecular FormulaC26H34N4O6S2
Molecular Weight562.71 g/mol
Exact Mass562.19
IUPAC Name(1S,7S,10S,16E,21R)-7-benzyl-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
SMILESCC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O2
InChIInChI=1S/C26H34N4O6S2/c1-16(2)23-26(35)29-20-15-38-37-11-7-6-10-18(13-21(31)30-23)36-22(32)14-27-24(33)19(28-25(20)34)12-17-8-4-3-5-9-17/h3-6,8-10,16,18-20,23H,7,11-15H2,1-2H3,(H,27,33)(H,28,34)(H,29,35)(H,30,31)/b10-6+/t18-,19+,20-,23-/m1/s1
InChIKeyRTUUWGNYWYQPCL-PVDTTYOVSA-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,7S,10S,16E,21R)-7-benzyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,10S,16E,21R)-7-benzyl-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?
The IUPAC name of (1S,7S,10S,16E,21R)-7-benzyl-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 71542604) is (1S,7S,10S,16E,21R)-7-benzyl-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.
What is the SMILES notation for (1S,7S,10S,16E,21R)-7-benzyl-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?
The canonical SMILES for (1S,7S,10S,16E,21R)-7-benzyl-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 is CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O2.
What is the InChIKey of (1S,7S,10S,16E,21R)-7-benzyl-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?
The InChIKey is RTUUWGNYWYQPCL-PVDTTYOVSA-N. The full InChI is InChI=1S/C26H34N4O6S2/c1-16(2)23-26(35)29-20-15-38-37-11-7-6-10-18(13-21(31)30-23)36-22(32)14-27-24(33)19(28-25(20)34)12-17-8-4-3-5-9-17/h3-6,8-10,16,18-20,23H,7,11-15H2,1-2H3,(H,27,33)(H,28,34)(H,29,35)(H,30,31)/b10-6+/t18-,19+,20-,23-/m1/s1.
What are the key properties of (1S,7S,10S,16E,21R)-7-benzyl-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?
(1S,7S,10S,16E,21R)-7-benzyl-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 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,7S,10S,16E,21R)-7-benzyl-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 is sourced from PubChem (CID 71542604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).