(4S,10R,14S)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide

C33H44N4O6 — CID 133074634

About (4S,10R,14S)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide

(4S,10R,14S)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide (PubChem CID 133074634) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is (4S,10R,14S)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide.

Molecular Properties

• Compound Name: (4S,10R,14S)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
• PubChem CID: 133074634
• Molecular Formula: C33H44N4O6
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.33
• IUPAC Name: (4S,10R,14S)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
• SMILES: Cc1ccc(C(C)C)c(OCCNC(=O)[C@@H]2CC(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3COc3ccccc3C(=O)N2)c1
• InChI: InChI=1S/C33H44N4O6/c1-20(2)24-13-12-22(5)17-28(24)42-16-14-34-32(40)26-18-29(38)36-30(21(3)4)33(41)37-15-8-9-23(37)19-43-27-11-7-6-10-25(27)31(39)35-26/h6-7,10-13,17,20-21,23,26,30H,8-9,14-16,18-19H2,1-5H3,(H,34,40)(H,35,39)(H,36,38)/t23-,26-,30+/m0/s1
• InChIKey: WVQYXUFQWPYDCX-HXZNTOGKSA-N
• XLogP: 3.33
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,10R,14S)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?

The IUPAC name of (4S,10R,14S)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide (CID 133074634) is (4S,10R,14S)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide.

What is the SMILES notation for (4S,10R,14S)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?

The canonical SMILES for (4S,10R,14S)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide is Cc1ccc(C(C)C)c(OCCNC(=O)[C@@H]2CC(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3COc3ccccc3C(=O)N2)c1.

What is the InChIKey of (4S,10R,14S)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?

The InChIKey is WVQYXUFQWPYDCX-HXZNTOGKSA-N. The full InChI is InChI=1S/C33H44N4O6/c1-20(2)24-13-12-22(5)17-28(24)42-16-14-34-32(40)26-18-29(38)36-30(21(3)4)33(41)37-15-8-9-23(37)19-43-27-11-7-6-10-25(27)31(39)35-26/h6-7,10-13,17,20-21,23,26,30H,8-9,14-16,18-19H2,1-5H3,(H,34,40)(H,35,39)(H,36,38)/t23-,26-,30+/m0/s1.

What are the key properties of (4S,10R,14S)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?

(4S,10R,14S)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide has a molecular weight of 592.74 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,10R,14S)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide is sourced from PubChem (CID 133074634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).