(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

C27H36N4O7S2 — CID 163595070

About (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

(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 (PubChem CID 163595070) has the molecular formula C27H36N4O7S2 and a molecular weight of 592.74 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 163595070
• Molecular Formula: C27H36N4O7S2
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.20
• IUPAC Name: (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
• SMILES: COc1ccc(C[C@H]2NC(=O)C3CSSCC/C=C/C(CC(=O)N[C@H](C(C)C)C(=O)N3)OC(=O)CNC2=O)cc1
• InChI: InChI=1S/C27H36N4O7S2/c1-16(2)24-27(36)30-21-15-40-39-11-5-4-6-19(13-22(32)31-24)38-23(33)14-28-25(34)20(29-26(21)35)12-17-7-9-18(37-3)10-8-17/h4,6-10,16,19-21,24H,5,11-15H2,1-3H3,(H,28,34)(H,29,35)(H,30,36)(H,31,32)/b6-4+/t19?,20-,21?,24-/m1/s1
• InChIKey: GSSQHCYDKNNNBK-OQKAJQELSA-N
• XLogP: 1.12
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc(C[C@H]2NC(=O)C3CSSCC/C=C/C(CC(=O)N[C@H](C(C)C)C(=O)N3)OC(=O)CNC2=O)cc1.

What is the InChIKey of (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?

The InChIKey is GSSQHCYDKNNNBK-OQKAJQELSA-N. The full InChI is InChI=1S/C27H36N4O7S2/c1-16(2)24-27(36)30-21-15-40-39-11-5-4-6-19(13-22(32)31-24)38-23(33)14-28-25(34)20(29-26(21)35)12-17-7-9-18(37-3)10-8-17/h4,6-10,16,19-21,24H,5,11-15H2,1-3H3,(H,28,34)(H,29,35)(H,30,36)(H,31,32)/b6-4+/t19?,20-,21?,24-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 592.74 g/mol, XLogP of 1.12, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 163595070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).