(11S,16S)-11-benzyl-N-[(4-methoxyphenyl)methyl]-12-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide

C36H44N4O6 — CID 155998963

IUPAC(11S,16S)-11-benzyl-N-[(4-methoxyphenyl)methyl]-12-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CCC(=O)N(C)[C@@H](Cc3ccccc3)C(=O)NCCCCCCOc3ccccc3C(=O)N2)cc1
InChIInChI=1S/C36H44N4O6/c1-40-31(24-26-12-6-5-7-13-26)36(44)37-22-10-3-4-11-23-46-32-15-9-8-14-29(32)34(42)39-30(20-21-33(40)41)35(43)38-25-27-16-18-28(45-2)19-17-27/h5-9,12-19,30-31H,3-4,10-11,20-25H2,1-2H3,(H,37,44)(H,38,43)(H,39,42)/t30-,31-/m0/s1
InChIKeyQZXLTARWDQWSMN-CONSDPRKSA-N
MW628.77 g/mol
LogP4.03
Rot. Bonds6

About (11S,16S)-11-benzyl-N-[(4-methoxyphenyl)methyl]-12-methyl-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-[(4-methoxyphenyl)methyl]-12-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide (PubChem CID 155998963) has the molecular formula C36H44N4O6 and a molecular weight of 628.77 g/mol. Its IUPAC name is (11S,16S)-11-benzyl-N-[(4-methoxyphenyl)methyl]-12-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)-11-benzyl-N-[(4-methoxyphenyl)methyl]-12-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
PubChem CID155998963
Molecular FormulaC36H44N4O6
Molecular Weight628.77 g/mol
Exact Mass628.33
IUPAC Name(11S,16S)-11-benzyl-N-[(4-methoxyphenyl)methyl]-12-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CCC(=O)N(C)[C@@H](Cc3ccccc3)C(=O)NCCCCCCOc3ccccc3C(=O)N2)cc1
InChIInChI=1S/C36H44N4O6/c1-40-31(24-26-12-6-5-7-13-26)36(44)37-22-10-3-4-11-23-46-32-15-9-8-14-29(32)34(42)39-30(20-21-33(40)41)35(43)38-25-27-16-18-28(45-2)19-17-27/h5-9,12-19,30-31H,3-4,10-11,20-25H2,1-2H3,(H,37,44)(H,38,43)(H,39,42)/t30-,31-/m0/s1
InChIKeyQZXLTARWDQWSMN-CONSDPRKSA-N
XLogP4.03
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.77
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (11S,16S)-11-benzyl-N-[(4-methoxyphenyl)methyl]-12-methyl-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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Related Compounds

(11S,16S)-11-[(4-hydroxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998979
(8S,11S,15S)-8-benzyl-N-[2-(4-methoxyphenyl)ethyl]-12-methyl-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133075561
(11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
CID 155998971
(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
(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
(4R,12S)-4-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-5,8-dimethyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133078821
(8S,12S)-N-[2-(4-methoxyphenyl)ethyl]-8-methyl-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074854
(8S,11S,15S)-8-benzyl-12-methyl-11-(2-methylpropyl)-7,10,13,17-tetraoxo-N-(2-phenylethyl)-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133076357
(7S,12S)-7,8-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133080253
(8S,15S)-8-benzyl-N-[2-(4-methoxyphenyl)ethyl]-7,10,13,17-tetraoxospiro[2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-11,1'-cyclopentane]-15-carboxamide
CID 133077314
(8S,13S)-8-benzyl-N-[4-(dimethylamino)butyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133076051
(4R,7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076044

Frequently Asked Questions

What is the IUPAC name of (11S,16S)-11-benzyl-N-[(4-methoxyphenyl)methyl]-12-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)-11-benzyl-N-[(4-methoxyphenyl)methyl]-12-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide (CID 155998963) is (11S,16S)-11-benzyl-N-[(4-methoxyphenyl)methyl]-12-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)-11-benzyl-N-[(4-methoxyphenyl)methyl]-12-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)-11-benzyl-N-[(4-methoxyphenyl)methyl]-12-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide is COc1ccc(CNC(=O)[C@@H]2CCC(=O)N(C)[C@@H](Cc3ccccc3)C(=O)NCCCCCCOc3ccccc3C(=O)N2)cc1.
What is the InChIKey of (11S,16S)-11-benzyl-N-[(4-methoxyphenyl)methyl]-12-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 QZXLTARWDQWSMN-CONSDPRKSA-N. The full InChI is InChI=1S/C36H44N4O6/c1-40-31(24-26-12-6-5-7-13-26)36(44)37-22-10-3-4-11-23-46-32-15-9-8-14-29(32)34(42)39-30(20-21-33(40)41)35(43)38-25-27-16-18-28(45-2)19-17-27/h5-9,12-19,30-31H,3-4,10-11,20-25H2,1-2H3,(H,37,44)(H,38,43)(H,39,42)/t30-,31-/m0/s1.
What are the key properties of (11S,16S)-11-benzyl-N-[(4-methoxyphenyl)methyl]-12-methyl-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-[(4-methoxyphenyl)methyl]-12-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 628.77 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16S)-11-benzyl-N-[(4-methoxyphenyl)methyl]-12-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 155998963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).