17-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C31H45N5O7S — CID 75277252

About 17-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

17-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 75277252) has the molecular formula C31H45N5O7S and a molecular weight of 631.80 g/mol. Its IUPAC name is 17-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: 17-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• PubChem CID: 75277252
• Molecular Formula: C31H45N5O7S
• Molecular Weight: 631.80 g/mol
• Exact Mass: 631.30
• IUPAC Name: 17-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• SMILES: COc1nc(OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C=CCCCCN(C)C(=O)C3C2)cc(C(C)(C)C)n1
• InChI: InChI=1S/C31H45N5O7S/c1-29(2,3)23-17-24(33-28(32-23)42-6)43-20-15-21-22(16-20)26(38)36(5)14-10-8-7-9-11-19-18-31(19,34-25(21)37)27(39)35-44(40,41)30(4)12-13-30/h9,11,17,19-22H,7-8,10,12-16,18H2,1-6H3,(H,34,37)(H,35,39)
• InChIKey: LEDKAOQROKKOQC-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 156.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.80
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The IUPAC name of 17-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 75277252) is 17-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

What is the SMILES notation for 17-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The canonical SMILES for 17-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1nc(OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C=CCCCCN(C)C(=O)C3C2)cc(C(C)(C)C)n1.

What is the InChIKey of 17-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The InChIKey is LEDKAOQROKKOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O7S/c1-29(2,3)23-17-24(33-28(32-23)42-6)43-20-15-21-22(16-20)26(38)36(5)14-10-8-7-9-11-19-18-31(19,34-25(21)37)27(39)35-44(40,41)30(4)12-13-30/h9,11,17,19-22H,7-8,10,12-16,18H2,1-6H3,(H,34,37)(H,35,39).

What are the key properties of 17-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

17-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 631.80 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(6-tert-butyl-2-methoxypyrimidin-4-yl)oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 75277252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).