(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

C40H49N5O7 — CID 133078693

IUPAC(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
SMILESCc1ccc(OCCNC(=O)[C@@H]2CC(=O)NC3(CCCCC3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)c(C)c1
InChIInChI=1S/C40H49N5O7/c1-27-16-17-33(28(2)24-27)52-23-21-42-38(49)32-26-35(46)45-40(18-9-4-10-19-40)39(50)44-31(25-29-12-5-3-6-13-29)37(48)41-20-11-22-51-34-15-8-7-14-30(34)36(47)43-32/h3,5-8,12-17,24,31-32H,4,9-11,18-23,25-26H2,1-2H3,(H,41,48)(H,42,49)(H,43,47)(H,44,50)(H,45,46)/t31-,32-/m0/s1
InChIKeyHMINQSTWXOHVDG-ACHIHNKUSA-N
MW711.86 g/mol
LogP3.43
Rot. Bonds7

About (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

(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 (PubChem CID 133078693) has the molecular formula C40H49N5O7 and a molecular weight of 711.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133078693
Molecular FormulaC40H49N5O7
Molecular Weight711.86 g/mol
Exact Mass711.36
IUPAC Name(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
SMILESCc1ccc(OCCNC(=O)[C@@H]2CC(=O)NC3(CCCCC3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)c(C)c1
InChIInChI=1S/C40H49N5O7/c1-27-16-17-33(28(2)24-27)52-23-21-42-38(49)32-26-35(46)45-40(18-9-4-10-19-40)39(50)44-31(25-29-12-5-3-6-13-29)37(48)41-20-11-22-51-34-15-8-7-14-30(34)36(47)43-32/h3,5-8,12-17,24,31-32H,4,9-11,18-23,25-26H2,1-2H3,(H,41,48)(H,42,49)(H,43,47)(H,44,50)(H,45,46)/t31-,32-/m0/s1
InChIKeyHMINQSTWXOHVDG-ACHIHNKUSA-N
XLogP3.43
TPSA163.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.86
LogP ≤ 53.43
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]-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 with MolForge

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Related Compounds

(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
(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,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,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
(7R,14S)-N-[2-(4-methoxyphenoxy)ethyl]-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide
CID 133076867
(7R,14S)-N-(3-methoxypropyl)-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide
CID 133077365
(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,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
(7R,14S)-N-[4-(dimethylamino)butyl]-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide
CID 133076031
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(OCCNC(=O)[C@@H]2CC(=O)NC3(CCCCC3)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]-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?
The InChIKey is HMINQSTWXOHVDG-ACHIHNKUSA-N. The full InChI is InChI=1S/C40H49N5O7/c1-27-16-17-33(28(2)24-27)52-23-21-42-38(49)32-26-35(46)45-40(18-9-4-10-19-40)39(50)44-31(25-29-12-5-3-6-13-29)37(48)41-20-11-22-51-34-15-8-7-14-30(34)36(47)43-32/h3,5-8,12-17,24,31-32H,4,9-11,18-23,25-26H2,1-2H3,(H,41,48)(H,42,49)(H,43,47)(H,44,50)(H,45,46)/t31-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 711.86 g/mol, XLogP of 3.43, 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]-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 is sourced from PubChem (CID 133078693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).