(8S,15S)-8-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]-11,11-dimethyl-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide

C37H45N5O7 — CID 133077124

IUPAC(8S,15S)-8-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]-11,11-dimethyl-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
SMILESCc1ccc(OCCNC(=O)[C@@H]2CC(=O)NC(C)(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)c(C)c1
InChIInChI=1S/C37H45N5O7/c1-24-15-16-30(25(2)21-24)49-20-18-39-35(46)29-23-32(43)42-37(3,4)36(47)41-28(22-26-11-6-5-7-12-26)34(45)38-17-10-19-48-31-14-9-8-13-27(31)33(44)40-29/h5-9,11-16,21,28-29H,10,17-20,22-23H2,1-4H3,(H,38,45)(H,39,46)(H,40,44)(H,41,47)(H,42,43)/t28-,29-/m0/s1
InChIKeyFQHVGTVLVWMEDU-VMPREFPWSA-N
MW671.80 g/mol
LogP2.51
Rot. Bonds7

About (8S,15S)-8-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]-11,11-dimethyl-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide

(8S,15S)-8-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]-11,11-dimethyl-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 133077124) has the molecular formula C37H45N5O7 and a molecular weight of 671.80 g/mol. Its IUPAC name is (8S,15S)-8-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]-11,11-dimethyl-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,15S)-8-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]-11,11-dimethyl-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
PubChem CID133077124
Molecular FormulaC37H45N5O7
Molecular Weight671.80 g/mol
Exact Mass671.33
IUPAC Name(8S,15S)-8-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]-11,11-dimethyl-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
SMILESCc1ccc(OCCNC(=O)[C@@H]2CC(=O)NC(C)(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)c(C)c1
InChIInChI=1S/C37H45N5O7/c1-24-15-16-30(25(2)21-24)49-20-18-39-35(46)29-23-32(43)42-37(3,4)36(47)41-28(22-26-11-6-5-7-12-26)34(45)38-17-10-19-48-31-14-9-8-13-27(31)33(44)40-29/h5-9,11-16,21,28-29H,10,17-20,22-23H2,1-4H3,(H,38,45)(H,39,46)(H,40,44)(H,41,47)(H,42,43)/t28-,29-/m0/s1
InChIKeyFQHVGTVLVWMEDU-VMPREFPWSA-N
XLogP2.51
TPSA163.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.80
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (8S,15S)-8-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]-11,11-dimethyl-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,15S)-8-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]-7,10,13,17-tetraoxospiro[2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-11,1'-cyclohexane]-15-carboxamide
CID 133078693
(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
(8S,15S)-8-benzyl-11,11-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]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 133076095
(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
(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
(8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-[(4-hydroxyphenyl)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 133076532
(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
(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
(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
(7S,11S)-N-[2-(4-chlorophenoxy)ethyl]-7-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078801
(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

Frequently Asked Questions

What is the IUPAC name of (8S,15S)-8-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]-11,11-dimethyl-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,15S)-8-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]-11,11-dimethyl-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide (CID 133077124) is (8S,15S)-8-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]-11,11-dimethyl-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,15S)-8-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]-11,11-dimethyl-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,15S)-8-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]-11,11-dimethyl-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide is Cc1ccc(OCCNC(=O)[C@@H]2CC(=O)NC(C)(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)c(C)c1.
What is the InChIKey of (8S,15S)-8-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]-11,11-dimethyl-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 FQHVGTVLVWMEDU-VMPREFPWSA-N. The full InChI is InChI=1S/C37H45N5O7/c1-24-15-16-30(25(2)21-24)49-20-18-39-35(46)29-23-32(43)42-37(3,4)36(47)41-28(22-26-11-6-5-7-12-26)34(45)38-17-10-19-48-31-14-9-8-13-27(31)33(44)40-29/h5-9,11-16,21,28-29H,10,17-20,22-23H2,1-4H3,(H,38,45)(H,39,46)(H,40,44)(H,41,47)(H,42,43)/t28-,29-/m0/s1.
What are the key properties of (8S,15S)-8-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]-11,11-dimethyl-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide?
(8S,15S)-8-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]-11,11-dimethyl-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 671.80 g/mol, XLogP of 2.51, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,15S)-8-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]-11,11-dimethyl-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 133077124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).