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

C34H46N4O5 — CID 155998892

IUPAC(11S,16S)-11-benzyl-N-cyclopentyl-9,12-dimethyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
SMILESCN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NC2CCCC2)CCC(=O)N(C)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C34H46N4O5/c1-37-22-12-3-4-13-23-43-30-19-11-10-18-27(30)32(40)36-28(33(41)35-26-16-8-9-17-26)20-21-31(39)38(2)29(34(37)42)24-25-14-6-5-7-15-25/h5-7,10-11,14-15,18-19,26,28-29H,3-4,8-9,12-13,16-17,20-24H2,1-2H3,(H,35,41)(H,36,40)/t28-,29-/m0/s1
InChIKeyWRTKJOYDDKDYIR-VMPREFPWSA-N
MW590.77 g/mol
LogP4.10
Rot. Bonds4

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

(11S,16S)-11-benzyl-N-cyclopentyl-9,12-dimethyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide (PubChem CID 155998892) has the molecular formula C34H46N4O5 and a molecular weight of 590.77 g/mol. Its IUPAC name is (11S,16S)-11-benzyl-N-cyclopentyl-9,12-dimethyl-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)-11-benzyl-N-cyclopentyl-9,12-dimethyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
PubChem CID155998892
Molecular FormulaC34H46N4O5
Molecular Weight590.77 g/mol
Exact Mass590.35
IUPAC Name(11S,16S)-11-benzyl-N-cyclopentyl-9,12-dimethyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
SMILESCN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NC2CCCC2)CCC(=O)N(C)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C34H46N4O5/c1-37-22-12-3-4-13-23-43-30-19-11-10-18-27(30)32(40)36-28(33(41)35-26-16-8-9-17-26)20-21-31(39)38(2)29(34(37)42)24-25-14-6-5-7-15-25/h5-7,10-11,14-15,18-19,26,28-29H,3-4,8-9,12-13,16-17,20-24H2,1-2H3,(H,35,41)(H,36,40)/t28-,29-/m0/s1
InChIKeyWRTKJOYDDKDYIR-VMPREFPWSA-N
XLogP4.10
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.77
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (11S,16S)-11-benzyl-N-cyclopentyl-9,12-dimethyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,16S)-11-benzyl-N-cyclopentyl-9,12-dimethyl-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)-11-benzyl-N-cyclopentyl-9,12-dimethyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide (CID 155998892) is (11S,16S)-11-benzyl-N-cyclopentyl-9,12-dimethyl-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)-11-benzyl-N-cyclopentyl-9,12-dimethyl-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)-11-benzyl-N-cyclopentyl-9,12-dimethyl-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)NC2CCCC2)CCC(=O)N(C)[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of (11S,16S)-11-benzyl-N-cyclopentyl-9,12-dimethyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide?
The InChIKey is WRTKJOYDDKDYIR-VMPREFPWSA-N. The full InChI is InChI=1S/C34H46N4O5/c1-37-22-12-3-4-13-23-43-30-19-11-10-18-27(30)32(40)36-28(33(41)35-26-16-8-9-17-26)20-21-31(39)38(2)29(34(37)42)24-25-14-6-5-7-15-25/h5-7,10-11,14-15,18-19,26,28-29H,3-4,8-9,12-13,16-17,20-24H2,1-2H3,(H,35,41)(H,36,40)/t28-,29-/m0/s1.
What are the key properties of (11S,16S)-11-benzyl-N-cyclopentyl-9,12-dimethyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide?
(11S,16S)-11-benzyl-N-cyclopentyl-9,12-dimethyl-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 590.77 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16S)-11-benzyl-N-cyclopentyl-9,12-dimethyl-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 155998892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).