benzyl N-[(11S,14S,17S)-11-formyl-14-(2-methylpropyl)-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate

C29H41N7O6 — CID 127043306

About benzyl N-[(11S,14S,17S)-11-formyl-14-(2-methylpropyl)-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate

benzyl N-[(11S,14S,17S)-11-formyl-14-(2-methylpropyl)-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate (PubChem CID 127043306) has the molecular formula C29H41N7O6 and a molecular weight of 583.69 g/mol. Its IUPAC name is benzyl N-[(11S,14S,17S)-11-formyl-14-(2-methylpropyl)-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(11S,14S,17S)-11-formyl-14-(2-methylpropyl)-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate
• PubChem CID: 127043306
• Molecular Formula: C29H41N7O6
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.31
• IUPAC Name: benzyl N-[(11S,14S,17S)-11-formyl-14-(2-methylpropyl)-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2cn(nn2)CCCCCNC(=O)CC[C@@H](C=O)NC1=O
• InChI: InChI=1S/C29H41N7O6/c1-20(2)15-24-27(39)31-22(18-37)11-12-26(38)30-13-7-4-8-14-36-17-23(34-35-36)16-25(28(40)32-24)33-29(41)42-19-21-9-5-3-6-10-21/h3,5-6,9-10,17-18,20,22,24-25H,4,7-8,11-16,19H2,1-2H3,(H,30,38)(H,31,39)(H,32,40)(H,33,41)/t22-,24-,25-/m0/s1
• InChIKey: SDSCHRAJSRZZNY-HVCNVCAESA-N
• XLogP: 1.41
• TPSA: 173.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(11S,14S,17S)-11-formyl-14-(2-methylpropyl)-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate?

The IUPAC name of benzyl N-[(11S,14S,17S)-11-formyl-14-(2-methylpropyl)-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate (CID 127043306) is benzyl N-[(11S,14S,17S)-11-formyl-14-(2-methylpropyl)-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate.

What is the SMILES notation for benzyl N-[(11S,14S,17S)-11-formyl-14-(2-methylpropyl)-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate?

The canonical SMILES for benzyl N-[(11S,14S,17S)-11-formyl-14-(2-methylpropyl)-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate is CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2cn(nn2)CCCCCNC(=O)CC[C@@H](C=O)NC1=O.

What is the InChIKey of benzyl N-[(11S,14S,17S)-11-formyl-14-(2-methylpropyl)-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate?

The InChIKey is SDSCHRAJSRZZNY-HVCNVCAESA-N. The full InChI is InChI=1S/C29H41N7O6/c1-20(2)15-24-27(39)31-22(18-37)11-12-26(38)30-13-7-4-8-14-36-17-23(34-35-36)16-25(28(40)32-24)33-29(41)42-19-21-9-5-3-6-10-21/h3,5-6,9-10,17-18,20,22,24-25H,4,7-8,11-16,19H2,1-2H3,(H,30,38)(H,31,39)(H,32,40)(H,33,41)/t22-,24-,25-/m0/s1.

What are the key properties of benzyl N-[(11S,14S,17S)-11-formyl-14-(2-methylpropyl)-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate?

benzyl N-[(11S,14S,17S)-11-formyl-14-(2-methylpropyl)-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate has a molecular weight of 583.69 g/mol, XLogP of 1.41, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(11S,14S,17S)-11-formyl-14-(2-methylpropyl)-8,13,16-trioxo-1,7,12,15,20,21-hexazabicyclo[17.2.1]docosa-19(22),20-dien-17-yl]carbamate is sourced from PubChem (CID 127043306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).