(6S,14S)-14-benzyl-6-(2-methylpropyl)-12,15-dioxo-2-oxa-5,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-6-carbaldehyde

C31H42N4O4 — CID 147416640

About (6S,14S)-14-benzyl-6-(2-methylpropyl)-12,15-dioxo-2-oxa-5,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-6-carbaldehyde

(6S,14S)-14-benzyl-6-(2-methylpropyl)-12,15-dioxo-2-oxa-5,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-6-carbaldehyde (PubChem CID 147416640) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is (6S,14S)-14-benzyl-6-(2-methylpropyl)-12,15-dioxo-2-oxa-5,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-6-carbaldehyde.

Molecular Properties

• Compound Name: (6S,14S)-14-benzyl-6-(2-methylpropyl)-12,15-dioxo-2-oxa-5,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-6-carbaldehyde
• PubChem CID: 147416640
• Molecular Formula: C31H42N4O4
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.32
• IUPAC Name: (6S,14S)-14-benzyl-6-(2-methylpropyl)-12,15-dioxo-2-oxa-5,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-6-carbaldehyde
• SMILES: CC(C)C[C@]1(C=O)NCCOc2ccccc2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCN21
• InChI: InChI=1S/C31H42N4O4/c1-23(2)21-31(22-36)33-17-19-39-28-15-7-6-12-25(28)13-8-16-32-29(37)26(20-24-10-4-3-5-11-24)34-30(38)27-14-9-18-35(27)31/h3-7,10-12,15,22-23,26-27,33H,8-9,13-14,16-21H2,1-2H3,(H,32,37)(H,34,38)/t26-,27?,31-/m0/s1
• InChIKey: DRQVSQKFDOVJTK-OYLIADTISA-N
• XLogP: 2.85
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,14S)-14-benzyl-6-(2-methylpropyl)-12,15-dioxo-2-oxa-5,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-6-carbaldehyde?

The IUPAC name of (6S,14S)-14-benzyl-6-(2-methylpropyl)-12,15-dioxo-2-oxa-5,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-6-carbaldehyde (CID 147416640) is (6S,14S)-14-benzyl-6-(2-methylpropyl)-12,15-dioxo-2-oxa-5,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-6-carbaldehyde.

What is the SMILES notation for (6S,14S)-14-benzyl-6-(2-methylpropyl)-12,15-dioxo-2-oxa-5,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-6-carbaldehyde?

The canonical SMILES for (6S,14S)-14-benzyl-6-(2-methylpropyl)-12,15-dioxo-2-oxa-5,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-6-carbaldehyde is CC(C)C[C@]1(C=O)NCCOc2ccccc2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCN21.

What is the InChIKey of (6S,14S)-14-benzyl-6-(2-methylpropyl)-12,15-dioxo-2-oxa-5,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-6-carbaldehyde?

The InChIKey is DRQVSQKFDOVJTK-OYLIADTISA-N. The full InChI is InChI=1S/C31H42N4O4/c1-23(2)21-31(22-36)33-17-19-39-28-15-7-6-12-25(28)13-8-16-32-29(37)26(20-24-10-4-3-5-11-24)34-30(38)27-14-9-18-35(27)31/h3-7,10-12,15,22-23,26-27,33H,8-9,13-14,16-21H2,1-2H3,(H,32,37)(H,34,38)/t26-,27?,31-/m0/s1.

What are the key properties of (6S,14S)-14-benzyl-6-(2-methylpropyl)-12,15-dioxo-2-oxa-5,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-6-carbaldehyde?

(6S,14S)-14-benzyl-6-(2-methylpropyl)-12,15-dioxo-2-oxa-5,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-6-carbaldehyde has a molecular weight of 534.70 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,14S)-14-benzyl-6-(2-methylpropyl)-12,15-dioxo-2-oxa-5,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-6-carbaldehyde is sourced from PubChem (CID 147416640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).