(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

C26H32N4O6 — CID 133074854

IUPAC(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
SMILESCOc1ccc(CCNC(=O)[C@@H]2CC(=O)N[C@@H](C)C(=O)NCCCOc3ccccc3C(=O)N2)cc1
InChIInChI=1S/C26H32N4O6/c1-17-24(32)27-13-5-15-36-22-7-4-3-6-20(22)25(33)30-21(16-23(31)29-17)26(34)28-14-12-18-8-10-19(35-2)11-9-18/h3-4,6-11,17,21H,5,12-16H2,1-2H3,(H,27,32)(H,28,34)(H,29,31)(H,30,33)/t17-,21-/m0/s1
InChIKeyJKGPXJIFYRCXPL-UWJYYQICSA-N
MW496.56 g/mol
LogP0.95
Rot. Bonds5

About (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

(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 (PubChem CID 133074854) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133074854
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Name(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
SMILESCOc1ccc(CCNC(=O)[C@@H]2CC(=O)N[C@@H](C)C(=O)NCCCOc3ccccc3C(=O)N2)cc1
InChIInChI=1S/C26H32N4O6/c1-17-24(32)27-13-5-15-36-22-7-4-3-6-20(22)25(33)30-21(16-23(31)29-17)26(34)28-14-12-18-8-10-19(35-2)11-9-18/h3-4,6-11,17,21H,5,12-16H2,1-2H3,(H,27,32)(H,28,34)(H,29,31)(H,30,33)/t17-,21-/m0/s1
InChIKeyJKGPXJIFYRCXPL-UWJYYQICSA-N
XLogP0.95
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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,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
(8R,12S)-N-[3-(3-methoxyphenyl)propyl]-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 155991588
(8S,15S)-8-benzyl-11,11-dimethyl-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 133077262
(7S,11S)-N-[2-(4-methoxyphenoxy)ethyl]-5,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076409
(7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133067663
(8R,12S)-N-[2-(4-fluorophenoxy)ethyl]-7,10,14-trioxo-8-propan-2-yl-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074803
(7S,11S)-7-benzyl-N-[2-(4-fluorophenyl)ethyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078875
(8S,13S)-8-(hydroxymethyl)-7,10,15-trioxo-N-(3-phenylpropyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133075303
(7S,11S)-7-benzyl-N-[3-(3-methoxyphenyl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076505
(8S,12S)-N-(cyclopropylmethyl)-8-(2-methylpropyl)-7,10,14-trioxo-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076193
(8S,11S,15S)-8-benzyl-N-(3-imidazol-1-ylpropyl)-11-methyl-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133072812

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CCNC(=O)[C@@H]2CC(=O)N[C@@H](C)C(=O)NCCCOc3ccccc3C(=O)N2)cc1.
What is the InChIKey of (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?
The InChIKey is JKGPXJIFYRCXPL-UWJYYQICSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-17-24(32)27-13-5-15-36-22-7-4-3-6-20(22)25(33)30-21(16-23(31)29-17)26(34)28-14-12-18-8-10-19(35-2)11-9-18/h3-4,6-11,17,21H,5,12-16H2,1-2H3,(H,27,32)(H,28,34)(H,29,31)(H,30,33)/t17-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 496.56 g/mol, XLogP of 0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133074854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).