(4S,11S,17R)-17-benzyl-N-[2-(3-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide

C37H43N5O7 — CID 133075287

IUPAC(4S,11S,17R)-17-benzyl-N-[2-(3-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide
SMILESCOc1cccc(CCNC(=O)[C@@H]2CC(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)c1
InChIInChI=1S/C37H43N5O7/c1-41-23-33(43)39-27(20-25-10-4-3-5-11-25)24-49-32-16-7-6-14-29(32)35(45)40-30(22-34(44)42-19-9-15-31(42)37(41)47)36(46)38-18-17-26-12-8-13-28(21-26)48-2/h3-8,10-14,16,21,27,30-31H,9,15,17-20,22-24H2,1-2H3,(H,38,46)(H,39,43)(H,40,45)/t27-,30+,31+/m1/s1
InChIKeyDKXBYXKETLWKAQ-RDAHNBDFSA-N
MW669.78 g/mol
LogP2.11
Rot. Bonds7

About (4S,11S,17R)-17-benzyl-N-[2-(3-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide

(4S,11S,17R)-17-benzyl-N-[2-(3-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide (PubChem CID 133075287) has the molecular formula C37H43N5O7 and a molecular weight of 669.78 g/mol. Its IUPAC name is (4S,11S,17R)-17-benzyl-N-[2-(3-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide.

Molecular Properties

Compound Name(4S,11S,17R)-17-benzyl-N-[2-(3-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide
PubChem CID133075287
Molecular FormulaC37H43N5O7
Molecular Weight669.78 g/mol
Exact Mass669.32
IUPAC Name(4S,11S,17R)-17-benzyl-N-[2-(3-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide
SMILESCOc1cccc(CCNC(=O)[C@@H]2CC(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)c1
InChIInChI=1S/C37H43N5O7/c1-41-23-33(43)39-27(20-25-10-4-3-5-11-25)24-49-32-16-7-6-14-29(32)35(45)40-30(22-34(44)42-19-9-15-31(42)37(41)47)36(46)38-18-17-26-12-8-13-28(21-26)48-2/h3-8,10-14,16,21,27,30-31H,9,15,17-20,22-24H2,1-2H3,(H,38,46)(H,39,43)(H,40,45)/t27-,30+,31+/m1/s1
InChIKeyDKXBYXKETLWKAQ-RDAHNBDFSA-N
XLogP2.11
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.78
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,11S,17R)-17-benzyl-N-[2-(3-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide with MolForge

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Related Compounds

(4S,11R,17R)-17-benzyl-N-[2-(4-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide
CID 133075506
(4S,11S,17R)-17-benzyl-13-methyl-2,6,12,15-tetraoxo-N-(2-pyridin-4-ylethyl)-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide
CID 133074386
(4S,11R,17R)-17-benzyl-N-[2-(4-chlorophenoxy)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide
CID 133076054
(4R,10S,14S)-4-benzyl-8,11-dimethyl-10-(2-methylpropyl)-6,9,12,16-tetraoxo-N-(4-pyrrolidin-1-ylbutyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133074203
(4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide
CID 133074042
(4R,10S,14S)-4-benzyl-8,11-dimethyl-10-(2-methylpropyl)-N-(2-morpholin-4-ylethyl)-6,9,12,16-tetraoxo-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133072828
(4R,14S)-4,11-dibenzyl-8-methyl-6,9,12,16-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133074194
(3R)-N-[2-(3-methoxyphenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 102260246
(7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide
CID 133074535
(7S,12S)-N-[3-(3-methoxyphenyl)propyl]-5-methyl-6,9,14-trioxo-7-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133075912
(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
(4S,17S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-8,13-dimethyl-4-(2-methylpropyl)-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide
CID 133073944

Frequently Asked Questions

What is the IUPAC name of (4S,11S,17R)-17-benzyl-N-[2-(3-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide?
The IUPAC name of (4S,11S,17R)-17-benzyl-N-[2-(3-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide (CID 133075287) is (4S,11S,17R)-17-benzyl-N-[2-(3-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide.
What is the SMILES notation for (4S,11S,17R)-17-benzyl-N-[2-(3-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide?
The canonical SMILES for (4S,11S,17R)-17-benzyl-N-[2-(3-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide is COc1cccc(CCNC(=O)[C@@H]2CC(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)c1.
What is the InChIKey of (4S,11S,17R)-17-benzyl-N-[2-(3-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide?
The InChIKey is DKXBYXKETLWKAQ-RDAHNBDFSA-N. The full InChI is InChI=1S/C37H43N5O7/c1-41-23-33(43)39-27(20-25-10-4-3-5-11-25)24-49-32-16-7-6-14-29(32)35(45)40-30(22-34(44)42-19-9-15-31(42)37(41)47)36(46)38-18-17-26-12-8-13-28(21-26)48-2/h3-8,10-14,16,21,27,30-31H,9,15,17-20,22-24H2,1-2H3,(H,38,46)(H,39,43)(H,40,45)/t27-,30+,31+/m1/s1.
What are the key properties of (4S,11S,17R)-17-benzyl-N-[2-(3-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide?
(4S,11S,17R)-17-benzyl-N-[2-(3-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide has a molecular weight of 669.78 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,11S,17R)-17-benzyl-N-[2-(3-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide is sourced from PubChem (CID 133075287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).