(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

C38H45N5O7 — CID 133077314

IUPAC(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
SMILESCOc1ccc(CCNC(=O)[C@@H]2CC(=O)NC3(CCCC3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)cc1
InChIInChI=1S/C38H45N5O7/c1-49-28-16-14-26(15-17-28)18-22-40-36(47)31-25-33(44)43-38(19-7-8-20-38)37(48)42-30(24-27-10-3-2-4-11-27)35(46)39-21-9-23-50-32-13-6-5-12-29(32)34(45)41-31/h2-6,10-17,30-31H,7-9,18-25H2,1H3,(H,39,46)(H,40,47)(H,41,45)(H,42,48)(H,43,44)/t30-,31-/m0/s1
InChIKeyWUURYXQQOOUIKE-CONSDPRKSA-N
MW683.81 g/mol
LogP2.60
Rot. Bonds7

About (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

(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 (PubChem CID 133077314) has the molecular formula C38H45N5O7 and a molecular weight of 683.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133077314
Molecular FormulaC38H45N5O7
Molecular Weight683.81 g/mol
Exact Mass683.33
IUPAC Name(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
SMILESCOc1ccc(CCNC(=O)[C@@H]2CC(=O)NC3(CCCC3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)cc1
InChIInChI=1S/C38H45N5O7/c1-49-28-16-14-26(15-17-28)18-22-40-36(47)31-25-33(44)43-38(19-7-8-20-38)37(48)42-30(24-27-10-3-2-4-11-27)35(46)39-21-9-23-50-32-13-6-5-12-29(32)34(45)41-31/h2-6,10-17,30-31H,7-9,18-25H2,1H3,(H,39,46)(H,40,47)(H,41,45)(H,42,48)(H,43,44)/t30-,31-/m0/s1
InChIKeyWUURYXQQOOUIKE-CONSDPRKSA-N
XLogP2.60
TPSA163.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.81
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-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,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,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
(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
(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
(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
(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,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,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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CCNC(=O)[C@@H]2CC(=O)NC3(CCCC3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCOc3ccccc3C(=O)N2)cc1.
What is the InChIKey of (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?
The InChIKey is WUURYXQQOOUIKE-CONSDPRKSA-N. The full InChI is InChI=1S/C38H45N5O7/c1-49-28-16-14-26(15-17-28)18-22-40-36(47)31-25-33(44)43-38(19-7-8-20-38)37(48)42-30(24-27-10-3-2-4-11-27)35(46)39-21-9-23-50-32-13-6-5-12-29(32)34(45)41-31/h2-6,10-17,30-31H,7-9,18-25H2,1H3,(H,39,46)(H,40,47)(H,41,45)(H,42,48)(H,43,44)/t30-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 683.81 g/mol, XLogP of 2.60, 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-(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 is sourced from PubChem (CID 133077314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).