(7S,12S)-5-methyl-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C33H46N4O6 — CID 133075128

About (7S,12S)-5-methyl-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

(7S,12S)-5-methyl-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 133075128) has the molecular formula C33H46N4O6 and a molecular weight of 594.75 g/mol. Its IUPAC name is (7S,12S)-5-methyl-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

Molecular Properties

• Compound Name: (7S,12S)-5-methyl-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
• PubChem CID: 133075128
• Molecular Formula: C33H46N4O6
• Molecular Weight: 594.75 g/mol
• Exact Mass: 594.34
• IUPAC Name: (7S,12S)-5-methyl-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
• SMILES: Cc1ccc(C(C)C)cc1OCCNC(=O)[C@@H]1CCC(=O)N[C@@H](CC(C)C)C(=O)N(C)CCOc2ccccc2C(=O)N1
• InChI: InChI=1S/C33H46N4O6/c1-21(2)19-27-33(41)37(6)16-18-43-28-10-8-7-9-25(28)31(39)36-26(13-14-30(38)35-27)32(40)34-15-17-42-29-20-24(22(3)4)12-11-23(29)5/h7-12,20-22,26-27H,13-19H2,1-6H3,(H,34,40)(H,35,38)(H,36,39)/t26-,27-/m0/s1
• InChIKey: VXKMYKLROPPPDO-SVBPBHIXSA-N
• XLogP: 3.57
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.75
LogP ≤ 5	3.57
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 (7S,12S)-5-methyl-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The IUPAC name of (7S,12S)-5-methyl-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 133075128) is (7S,12S)-5-methyl-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

What is the SMILES notation for (7S,12S)-5-methyl-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The canonical SMILES for (7S,12S)-5-methyl-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is Cc1ccc(C(C)C)cc1OCCNC(=O)[C@@H]1CCC(=O)N[C@@H](CC(C)C)C(=O)N(C)CCOc2ccccc2C(=O)N1.

What is the InChIKey of (7S,12S)-5-methyl-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The InChIKey is VXKMYKLROPPPDO-SVBPBHIXSA-N. The full InChI is InChI=1S/C33H46N4O6/c1-21(2)19-27-33(41)37(6)16-18-43-28-10-8-7-9-25(28)31(39)36-26(13-14-30(38)35-27)32(40)34-15-17-42-29-20-24(22(3)4)12-11-23(29)5/h7-12,20-22,26-27H,13-19H2,1-6H3,(H,34,40)(H,35,38)(H,36,39)/t26-,27-/m0/s1.

What are the key properties of (7S,12S)-5-methyl-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

(7S,12S)-5-methyl-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide has a molecular weight of 594.75 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,12S)-5-methyl-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is sourced from PubChem (CID 133075128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).