(2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(pyridine-2-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone

C38H46N6O7 — CID 131896498

IUPAC(2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(pyridine-2-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone
SMILESCOCCN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)c3ccccn3)C[C@H]2c2cccc(c2)OCC(=O)N[C@H](CC(C)C)C1=O
InChIInChI=1S/C38H46N6O7/c1-25(2)18-32-38(49)43(16-17-50-3)23-34(45)40-31(19-26-10-5-4-6-11-26)36(47)42-33-22-44(37(48)30-14-7-8-15-39-30)21-29(33)27-12-9-13-28(20-27)51-24-35(46)41-32/h4-15,20,25,29,31-33H,16-19,21-24H2,1-3H3,(H,40,45)(H,41,46)(H,42,47)/t29-,31-,32+,33+/m0/s1
InChIKeyWALVKKLHBGCPKF-OCFVUHCMSA-N
MW698.82 g/mol
LogP1.93
Rot. Bonds8

About (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(pyridine-2-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone

(2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(pyridine-2-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone (PubChem CID 131896498) has the molecular formula C38H46N6O7 and a molecular weight of 698.82 g/mol. Its IUPAC name is (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(pyridine-2-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone.

Molecular Properties

Compound Name(2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(pyridine-2-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone
PubChem CID131896498
Molecular FormulaC38H46N6O7
Molecular Weight698.82 g/mol
Exact Mass698.34
IUPAC Name(2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(pyridine-2-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone
SMILESCOCCN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)c3ccccn3)C[C@H]2c2cccc(c2)OCC(=O)N[C@H](CC(C)C)C1=O
InChIInChI=1S/C38H46N6O7/c1-25(2)18-32-38(49)43(16-17-50-3)23-34(45)40-31(19-26-10-5-4-6-11-26)36(47)42-33-22-44(37(48)30-14-7-8-15-39-30)21-29(33)27-12-9-13-28(20-27)51-24-35(46)41-32/h4-15,20,25,29,31-33H,16-19,21-24H2,1-3H3,(H,40,45)(H,41,46)(H,42,47)/t29-,31-,32+,33+/m0/s1
InChIKeyWALVKKLHBGCPKF-OCFVUHCMSA-N
XLogP1.93
TPSA159.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.82
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(pyridine-2-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone 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

(2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(6-methylpyridine-3-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone
CID 131892889
(2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(3-phenyl-1,2-oxazole-5-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone
CID 131898640
(2S,6R,9S,15R)-9-benzyl-13-(2-methoxyethyl)-4-(3-methoxypropanoyl)-15-(2-methylpropyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone
CID 135119365
(2S,6R,9S,15R)-9-benzyl-4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-13-(2-methoxyethyl)-15-(2-methylpropyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone
CID 135107739
(2R,6S,9S,15S)-9-benzyl-15-(hydroxymethyl)-13-(3-methylbutyl)-4-(2-propan-2-yloxyacetyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone
CID 135087864
(2S,6R,9S,15S)-9-benzyl-13-(cyclopropylmethyl)-15-[(1R)-1-hydroxyethyl]-4-(pyridine-4-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone
CID 135109155
(6S,12R)-8-(2-methoxyethyl)-6-(2-methylpropyl)-12-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione
CID 131926424
(6S,12R)-8-(2-methoxyethyl)-12-(4-methylpiperazine-1-carbonyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione
CID 131914656
(6S,12S)-12-[4-(hydroxymethyl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione
CID 131906141
3-(2-methylpropyl)-1-(2-phenoxyethyl)piperazine-2,5-dione
CID 64878643
(6S,12R)-12-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-8-(2-methoxyethyl)-6-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-4,7,10-trione
CID 131896590
(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-(pyrazolo[1,5-a]pyrimidine-2-carbonyl)-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone
CID 135104504

Frequently Asked Questions

What is the IUPAC name of (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(pyridine-2-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone?
The IUPAC name of (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(pyridine-2-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone (CID 131896498) is (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(pyridine-2-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone.
What is the SMILES notation for (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(pyridine-2-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone?
The canonical SMILES for (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(pyridine-2-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone is COCCN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)c3ccccn3)C[C@H]2c2cccc(c2)OCC(=O)N[C@H](CC(C)C)C1=O.
What is the InChIKey of (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(pyridine-2-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone?
The InChIKey is WALVKKLHBGCPKF-OCFVUHCMSA-N. The full InChI is InChI=1S/C38H46N6O7/c1-25(2)18-32-38(49)43(16-17-50-3)23-34(45)40-31(19-26-10-5-4-6-11-26)36(47)42-33-22-44(37(48)30-14-7-8-15-39-30)21-29(33)27-12-9-13-28(20-27)51-24-35(46)41-32/h4-15,20,25,29,31-33H,16-19,21-24H2,1-3H3,(H,40,45)(H,41,46)(H,42,47)/t29-,31-,32+,33+/m0/s1.
What are the key properties of (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(pyridine-2-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone?
(2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(pyridine-2-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone has a molecular weight of 698.82 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,9S,15R)-9-benzyl-13-(2-methoxyethyl)-15-(2-methylpropyl)-4-(pyridine-2-carbonyl)-19-oxa-4,7,10,13,16-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),20,22-triene-8,11,14,17-tetrone is sourced from PubChem (CID 131896498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).