(11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide

C35H42N4O5 — CID 155998874

About (11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide

(11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide (PubChem CID 155998874) has the molecular formula C35H42N4O5 and a molecular weight of 598.74 g/mol. Its IUPAC name is (11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide.

Molecular Properties

• Compound Name: (11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
• PubChem CID: 155998874
• Molecular Formula: C35H42N4O5
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.32
• IUPAC Name: (11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
• SMILES: CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccccc2)CCC(=O)N[C@@H](Cc2ccccc2)C1=O
• InChI: InChI=1S/C35H42N4O5/c1-39-22-12-2-3-13-23-44-31-19-11-10-18-28(31)33(41)38-29(34(42)36-25-27-16-8-5-9-17-27)20-21-32(40)37-30(35(39)43)24-26-14-6-4-7-15-26/h4-11,14-19,29-30H,2-3,12-13,20-25H2,1H3,(H,36,42)(H,37,40)(H,38,41)/t29-,30-/m0/s1
• InChIKey: IYVDCOLFSNMYFI-KYJUHHDHSA-N
• XLogP: 4.02
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide?

The IUPAC name of (11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide (CID 155998874) is (11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide.

What is the SMILES notation for (11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide?

The canonical SMILES for (11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide is CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccccc2)CCC(=O)N[C@@H](Cc2ccccc2)C1=O.

What is the InChIKey of (11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide?

The InChIKey is IYVDCOLFSNMYFI-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H42N4O5/c1-39-22-12-2-3-13-23-44-31-19-11-10-18-28(31)33(41)38-29(34(42)36-25-27-16-8-5-9-17-27)20-21-32(40)37-30(35(39)43)24-26-14-6-4-7-15-26/h4-11,14-19,29-30H,2-3,12-13,20-25H2,1H3,(H,36,42)(H,37,40)(H,38,41)/t29-,30-/m0/s1.

What are the key properties of (11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide?

(11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide has a molecular weight of 598.74 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide is sourced from PubChem (CID 155998874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).