benzyl N-[(12S,15S,18S)-12-formyl-15-(2-methylpropyl)-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate

C30H43N7O6 — CID 127043110

About benzyl N-[(12S,15S,18S)-12-formyl-15-(2-methylpropyl)-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate

benzyl N-[(12S,15S,18S)-12-formyl-15-(2-methylpropyl)-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate (PubChem CID 127043110) has the molecular formula C30H43N7O6 and a molecular weight of 597.72 g/mol. Its IUPAC name is benzyl N-[(12S,15S,18S)-12-formyl-15-(2-methylpropyl)-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(12S,15S,18S)-12-formyl-15-(2-methylpropyl)-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate
• PubChem CID: 127043110
• Molecular Formula: C30H43N7O6
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.33
• IUPAC Name: benzyl N-[(12S,15S,18S)-12-formyl-15-(2-methylpropyl)-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2cn(nn2)CCCCCCNC(=O)CC[C@@H](C=O)NC1=O
• InChI: InChI=1S/C30H43N7O6/c1-21(2)16-25-28(40)32-23(19-38)12-13-27(39)31-14-8-3-4-9-15-37-18-24(35-36-37)17-26(29(41)33-25)34-30(42)43-20-22-10-6-5-7-11-22/h5-7,10-11,18-19,21,23,25-26H,3-4,8-9,12-17,20H2,1-2H3,(H,31,39)(H,32,40)(H,33,41)(H,34,42)/t23-,25-,26-/m0/s1
• InChIKey: FJXUUEIEDIQNSY-RNXOBYDBSA-N
• XLogP: 1.80
• TPSA: 173.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	1.80
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-[(12S,15S,18S)-12-formyl-15-(2-methylpropyl)-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate?

The IUPAC name of benzyl N-[(12S,15S,18S)-12-formyl-15-(2-methylpropyl)-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate (CID 127043110) is benzyl N-[(12S,15S,18S)-12-formyl-15-(2-methylpropyl)-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate.

What is the SMILES notation for benzyl N-[(12S,15S,18S)-12-formyl-15-(2-methylpropyl)-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate?

The canonical SMILES for benzyl N-[(12S,15S,18S)-12-formyl-15-(2-methylpropyl)-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate is CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2cn(nn2)CCCCCCNC(=O)CC[C@@H](C=O)NC1=O.

What is the InChIKey of benzyl N-[(12S,15S,18S)-12-formyl-15-(2-methylpropyl)-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate?

The InChIKey is FJXUUEIEDIQNSY-RNXOBYDBSA-N. The full InChI is InChI=1S/C30H43N7O6/c1-21(2)16-25-28(40)32-23(19-38)12-13-27(39)31-14-8-3-4-9-15-37-18-24(35-36-37)17-26(29(41)33-25)34-30(42)43-20-22-10-6-5-7-11-22/h5-7,10-11,18-19,21,23,25-26H,3-4,8-9,12-17,20H2,1-2H3,(H,31,39)(H,32,40)(H,33,41)(H,34,42)/t23-,25-,26-/m0/s1.

What are the key properties of benzyl N-[(12S,15S,18S)-12-formyl-15-(2-methylpropyl)-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate?

benzyl N-[(12S,15S,18S)-12-formyl-15-(2-methylpropyl)-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate has a molecular weight of 597.72 g/mol, XLogP of 1.80, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(12S,15S,18S)-12-formyl-15-(2-methylpropyl)-9,14,17-trioxo-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate is sourced from PubChem (CID 127043110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).