benzyl N-[4-[(4S)-3,6,9,12,15,18-hexaoxo-20-(phenoxymethyl)-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-4-yl]butyl]carbamate

C36H41N7O9 — CID 11735203

About benzyl N-[4-[(4S)-3,6,9,12,15,18-hexaoxo-20-(phenoxymethyl)-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-4-yl]butyl]carbamate

benzyl N-[4-[(4S)-3,6,9,12,15,18-hexaoxo-20-(phenoxymethyl)-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-4-yl]butyl]carbamate (PubChem CID 11735203) has the molecular formula C36H41N7O9 and a molecular weight of 715.76 g/mol. Its IUPAC name is benzyl N-[4-[(4S)-3,6,9,12,15,18-hexaoxo-20-(phenoxymethyl)-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-4-yl]butyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[(4S)-3,6,9,12,15,18-hexaoxo-20-(phenoxymethyl)-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-4-yl]butyl]carbamate
• PubChem CID: 11735203
• Molecular Formula: C36H41N7O9
• Molecular Weight: 715.76 g/mol
• Exact Mass: 715.30
• IUPAC Name: benzyl N-[4-[(4S)-3,6,9,12,15,18-hexaoxo-20-(phenoxymethyl)-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-4-yl]butyl]carbamate
• SMILES: O=C1CNC(=O)CNC(=O)c2cc(ccc2COc2ccccc2)NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)CNC(=O)CN1
• InChI: InChI=1S/C36H41N7O9/c44-30-18-39-32(46)20-41-34(48)28-17-26(15-14-25(28)23-51-27-11-5-2-6-12-27)42-35(49)29(43-33(47)21-40-31(45)19-38-30)13-7-8-16-37-36(50)52-22-24-9-3-1-4-10-24/h1-6,9-12,14-15,17,29H,7-8,13,16,18-23H2,(H,37,50)(H,38,44)(H,39,46)(H,40,45)(H,41,48)(H,42,49)(H,43,47)/t29-/m0/s1
• InChIKey: HNWTWLDXEAAWAB-LJAQVGFWSA-N
• XLogP: 0.88
• TPSA: 222.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.76
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(4S)-3,6,9,12,15,18-hexaoxo-20-(phenoxymethyl)-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-4-yl]butyl]carbamate?

The IUPAC name of benzyl N-[4-[(4S)-3,6,9,12,15,18-hexaoxo-20-(phenoxymethyl)-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-4-yl]butyl]carbamate (CID 11735203) is benzyl N-[4-[(4S)-3,6,9,12,15,18-hexaoxo-20-(phenoxymethyl)-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-4-yl]butyl]carbamate.

What is the SMILES notation for benzyl N-[4-[(4S)-3,6,9,12,15,18-hexaoxo-20-(phenoxymethyl)-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-4-yl]butyl]carbamate?

The canonical SMILES for benzyl N-[4-[(4S)-3,6,9,12,15,18-hexaoxo-20-(phenoxymethyl)-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-4-yl]butyl]carbamate is O=C1CNC(=O)CNC(=O)c2cc(ccc2COc2ccccc2)NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)CNC(=O)CN1.

What is the InChIKey of benzyl N-[4-[(4S)-3,6,9,12,15,18-hexaoxo-20-(phenoxymethyl)-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-4-yl]butyl]carbamate?

The InChIKey is HNWTWLDXEAAWAB-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H41N7O9/c44-30-18-39-32(46)20-41-34(48)28-17-26(15-14-25(28)23-51-27-11-5-2-6-12-27)42-35(49)29(43-33(47)21-40-31(45)19-38-30)13-7-8-16-37-36(50)52-22-24-9-3-1-4-10-24/h1-6,9-12,14-15,17,29H,7-8,13,16,18-23H2,(H,37,50)(H,38,44)(H,39,46)(H,40,45)(H,41,48)(H,42,49)(H,43,47)/t29-/m0/s1.

What are the key properties of benzyl N-[4-[(4S)-3,6,9,12,15,18-hexaoxo-20-(phenoxymethyl)-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-4-yl]butyl]carbamate?

benzyl N-[4-[(4S)-3,6,9,12,15,18-hexaoxo-20-(phenoxymethyl)-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-4-yl]butyl]carbamate has a molecular weight of 715.76 g/mol, XLogP of 0.88, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[(4S)-3,6,9,12,15,18-hexaoxo-20-(phenoxymethyl)-2,5,8,11,14,17-hexazabicyclo[17.3.1]tricosa-1(23),19,21-trien-4-yl]butyl]carbamate is sourced from PubChem (CID 11735203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).