(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

C42H48N6O8 — CID 131898640

IUPAC(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
SMILESCOCCN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)c3cc(-c4ccccc4)no3)C[C@H]2c2cccc(c2)OCC(=O)N[C@H](CC(C)C)C1=O
InChIInChI=1S/C42H48N6O8/c1-27(2)19-35-41(52)47(17-18-54-3)25-38(49)43-34(20-28-11-6-4-7-12-28)40(51)45-36-24-48(42(53)37-22-33(46-56-37)29-13-8-5-9-14-29)23-32(36)30-15-10-16-31(21-30)55-26-39(50)44-35/h4-16,21-22,27,32,34-36H,17-20,23-26H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)/t32-,34-,35+,36+/m0/s1
InChIKeyNPHJGZPOSLZMBR-HRVOSISDSA-N
MW764.88 g/mol
LogP3.19
Rot. Bonds9

About (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

(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 (PubChem CID 131898640) has the molecular formula C42H48N6O8 and a molecular weight of 764.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131898640
Molecular FormulaC42H48N6O8
Molecular Weight764.88 g/mol
Exact Mass764.35
IUPAC Name(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
SMILESCOCCN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)c3cc(-c4ccccc4)no3)C[C@H]2c2cccc(c2)OCC(=O)N[C@H](CC(C)C)C1=O
InChIInChI=1S/C42H48N6O8/c1-27(2)19-35-41(52)47(17-18-54-3)25-38(49)43-34(20-28-11-6-4-7-12-28)40(51)45-36-24-48(42(53)37-22-33(46-56-37)29-13-8-5-9-14-29)23-32(36)30-15-10-16-31(21-30)55-26-39(50)44-35/h4-16,21-22,27,32,34-36H,17-20,23-26H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)/t32-,34-,35+,36+/m0/s1
InChIKeyNPHJGZPOSLZMBR-HRVOSISDSA-N
XLogP3.19
TPSA172.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.88
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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)-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,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,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
(1R,4R,10S,14R)-4-benzyl-6-methyl-16-(1-methyl-3-phenylpyrazole-5-carbonyl)-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154565548

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)c3cc(-c4ccccc4)no3)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-(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?
The InChIKey is NPHJGZPOSLZMBR-HRVOSISDSA-N. The full InChI is InChI=1S/C42H48N6O8/c1-27(2)19-35-41(52)47(17-18-54-3)25-38(49)43-34(20-28-11-6-4-7-12-28)40(51)45-36-24-48(42(53)37-22-33(46-56-37)29-13-8-5-9-14-29)23-32(36)30-15-10-16-31(21-30)55-26-39(50)44-35/h4-16,21-22,27,32,34-36H,17-20,23-26H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)/t32-,34-,35+,36+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 764.88 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-(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 is sourced from PubChem (CID 131898640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).