(7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide

C29H36N4O5 — CID 133074535

About (7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide

(7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide (PubChem CID 133074535) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is (7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide.

Molecular Properties

• Compound Name: (7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide
• PubChem CID: 133074535
• Molecular Formula: C29H36N4O5
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.27
• IUPAC Name: (7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide
• SMILES: CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCc2ccccc2)CCC(=O)N2CCC[C@@H]2C1=O
• InChI: InChI=1S/C29H36N4O5/c1-32-19-20-38-25-14-6-5-12-22(25)27(35)31-23(15-16-26(34)33-18-8-13-24(33)29(32)37)28(36)30-17-7-11-21-9-3-2-4-10-21/h2-6,9-10,12,14,23-24H,7-8,11,13,15-20H2,1H3,(H,30,36)(H,31,35)/t23-,24+/m0/s1
• InChIKey: HGWQGSQEIYHSRF-BJKOFHAPSA-N
• XLogP: 2.16
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide?

The IUPAC name of (7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide (CID 133074535) is (7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide.

What is the SMILES notation for (7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide?

The canonical SMILES for (7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide is CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCc2ccccc2)CCC(=O)N2CCC[C@@H]2C1=O.

What is the InChIKey of (7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide?

The InChIKey is HGWQGSQEIYHSRF-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-32-19-20-38-25-14-6-5-12-22(25)27(35)31-23(15-16-26(34)33-18-8-13-24(33)29(32)37)28(36)30-17-7-11-21-9-3-2-4-10-21/h2-6,9-10,12,14,23-24H,7-8,11,13,15-20H2,1H3,(H,30,36)(H,31,35)/t23-,24+/m0/s1.

What are the key properties of (7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide?

(7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide is sourced from PubChem (CID 133074535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).