(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

C39H49N5O7 — CID 133075561

IUPAC(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
SMILESCOc1ccc(CCNC(=O)[C@@H]2CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)cc1
InChIInChI=1S/C39H49N5O7/c1-26(2)23-33-39(49)43-31(24-28-11-6-5-7-12-28)37(47)40-20-10-22-51-34-14-9-8-13-30(34)36(46)42-32(25-35(45)44(33)3)38(48)41-21-19-27-15-17-29(50-4)18-16-27/h5-9,11-18,26,31-33H,10,19-25H2,1-4H3,(H,40,47)(H,41,48)(H,42,46)(H,43,49)/t31-,32-,33-/m0/s1
InChIKeyKEJHFCLSEIHEFT-ZDCRTTOTSA-N
MW699.85 g/mol
LogP3.04
Rot. Bonds9

About (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

(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 (PubChem CID 133075561) has the molecular formula C39H49N5O7 and a molecular weight of 699.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133075561
Molecular FormulaC39H49N5O7
Molecular Weight699.85 g/mol
Exact Mass699.36
IUPAC Name(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
SMILESCOc1ccc(CCNC(=O)[C@@H]2CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)cc1
InChIInChI=1S/C39H49N5O7/c1-26(2)23-33-39(49)43-31(24-28-11-6-5-7-12-28)37(47)40-20-10-22-51-34-14-9-8-13-30(34)36(46)42-32(25-35(45)44(33)3)38(48)41-21-19-27-15-17-29(50-4)18-16-27/h5-9,11-18,26,31-33H,10,19-25H2,1-4H3,(H,40,47)(H,41,48)(H,42,46)(H,43,49)/t31-,32-,33-/m0/s1
InChIKeyKEJHFCLSEIHEFT-ZDCRTTOTSA-N
XLogP3.04
TPSA155.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.85
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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,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,11R,15S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-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 133079957
(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
(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
(8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-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 133075619
(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
(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)-N-[2-(azepan-1-yl)ethyl]-8-(2-methylpropyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133075446
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CCNC(=O)[C@@H]2CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)cc1.
What is the InChIKey of (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?
The InChIKey is KEJHFCLSEIHEFT-ZDCRTTOTSA-N. The full InChI is InChI=1S/C39H49N5O7/c1-26(2)23-33-39(49)43-31(24-28-11-6-5-7-12-28)37(47)40-20-10-22-51-34-14-9-8-13-30(34)36(46)42-32(25-35(45)44(33)3)38(48)41-21-19-27-15-17-29(50-4)18-16-27/h5-9,11-18,26,31-33H,10,19-25H2,1-4H3,(H,40,47)(H,41,48)(H,42,46)(H,43,49)/t31-,32-,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 699.85 g/mol, XLogP of 3.04, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133075561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).