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

C31H42N4O6 — CID 155998844

IUPAC(11S,16S)-11-[(4-hydroxyphenyl)methyl]-9-methyl-10,13,18-trioxo-N-propyl-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
SMILESCCCNC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1
InChIInChI=1S/C31H42N4O6/c1-3-18-32-30(39)25-16-17-28(37)33-26(21-22-12-14-23(36)15-13-22)31(40)35(2)19-8-4-5-9-20-41-27-11-7-6-10-24(27)29(38)34-25/h6-7,10-15,25-26,36H,3-5,8-9,16-21H2,1-2H3,(H,32,39)(H,33,37)(H,34,38)/t25-,26-/m0/s1
InChIKeyOENVIQSWSWZZBG-UIOOFZCWSA-N
MW566.70 g/mol
LogP2.94
Rot. Bonds5

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

(11S,16S)-11-[(4-hydroxyphenyl)methyl]-9-methyl-10,13,18-trioxo-N-propyl-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide (PubChem CID 155998844) has the molecular formula C31H42N4O6 and a molecular weight of 566.70 g/mol. Its IUPAC name is (11S,16S)-11-[(4-hydroxyphenyl)methyl]-9-methyl-10,13,18-trioxo-N-propyl-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide.

Molecular Properties

Compound Name(11S,16S)-11-[(4-hydroxyphenyl)methyl]-9-methyl-10,13,18-trioxo-N-propyl-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
PubChem CID155998844
Molecular FormulaC31H42N4O6
Molecular Weight566.70 g/mol
Exact Mass566.31
IUPAC Name(11S,16S)-11-[(4-hydroxyphenyl)methyl]-9-methyl-10,13,18-trioxo-N-propyl-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
SMILESCCCNC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1
InChIInChI=1S/C31H42N4O6/c1-3-18-32-30(39)25-16-17-28(37)33-26(21-22-12-14-23(36)15-13-22)31(40)35(2)19-8-4-5-9-20-41-27-11-7-6-10-24(27)29(38)34-25/h6-7,10-15,25-26,36H,3-5,8-9,16-21H2,1-2H3,(H,32,39)(H,33,37)(H,34,38)/t25-,26-/m0/s1
InChIKeyOENVIQSWSWZZBG-UIOOFZCWSA-N
XLogP2.94
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (11S,16S)-11-[(4-hydroxyphenyl)methyl]-9-methyl-10,13,18-trioxo-N-propyl-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
(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,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
CID 155998840
(11S,15S)-9-methyl-11-(2-methylpropyl)-10,13,17-trioxo-N-propyl-2-oxa-9,12,16-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 155998831
(7S,12S)-7-[(4-hydroxyphenyl)methyl]-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076388
(7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076816
(11S,15S)-11-benzyl-N-cyclopentyl-9-methyl-10,13,17-trioxo-2-oxa-9,12,16-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 155998890
(7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 155992053
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-(4-pyrrolidin-1-ylbutyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078876
(7S,12S)-7-[(4-hydroxyphenyl)methyl]-12-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
CID 133076027
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076662
(7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133080008

Frequently Asked Questions

What is the IUPAC name of (11S,16S)-11-[(4-hydroxyphenyl)methyl]-9-methyl-10,13,18-trioxo-N-propyl-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide?
The IUPAC name of (11S,16S)-11-[(4-hydroxyphenyl)methyl]-9-methyl-10,13,18-trioxo-N-propyl-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide (CID 155998844) is (11S,16S)-11-[(4-hydroxyphenyl)methyl]-9-methyl-10,13,18-trioxo-N-propyl-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-[(4-hydroxyphenyl)methyl]-9-methyl-10,13,18-trioxo-N-propyl-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide?
The canonical SMILES for (11S,16S)-11-[(4-hydroxyphenyl)methyl]-9-methyl-10,13,18-trioxo-N-propyl-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide is CCCNC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CCCCCCOc2ccccc2C(=O)N1.
What is the InChIKey of (11S,16S)-11-[(4-hydroxyphenyl)methyl]-9-methyl-10,13,18-trioxo-N-propyl-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide?
The InChIKey is OENVIQSWSWZZBG-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H42N4O6/c1-3-18-32-30(39)25-16-17-28(37)33-26(21-22-12-14-23(36)15-13-22)31(40)35(2)19-8-4-5-9-20-41-27-11-7-6-10-24(27)29(38)34-25/h6-7,10-15,25-26,36H,3-5,8-9,16-21H2,1-2H3,(H,32,39)(H,33,37)(H,34,38)/t25-,26-/m0/s1.
What are the key properties of (11S,16S)-11-[(4-hydroxyphenyl)methyl]-9-methyl-10,13,18-trioxo-N-propyl-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide?
(11S,16S)-11-[(4-hydroxyphenyl)methyl]-9-methyl-10,13,18-trioxo-N-propyl-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide has a molecular weight of 566.70 g/mol, XLogP of 2.94, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16S)-11-[(4-hydroxyphenyl)methyl]-9-methyl-10,13,18-trioxo-N-propyl-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide is sourced from PubChem (CID 155998844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).