(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

C36H49N5O8 — CID 135087864

IUPAC(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
SMILESCC(C)CCN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)COC(C)C)C[C@H]2c2cccc(c2)OCC(=O)N[C@@H](CO)C1=O
InChIInChI=1S/C36H49N5O8/c1-23(2)13-14-40-19-32(43)37-29(15-25-9-6-5-7-10-25)35(46)39-30-18-41(34(45)22-48-24(3)4)17-28(30)26-11-8-12-27(16-26)49-21-33(44)38-31(20-42)36(40)47/h5-12,16,23-24,28-31,42H,13-15,17-22H2,1-4H3,(H,37,43)(H,38,44)(H,39,46)/t28-,29-,30+,31-/m0/s1
InChIKeyBUKYDOHYFHVOMY-MBEDZMRZSA-N
MW679.82 g/mol
LogP0.99
Rot. Bonds9

About (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

(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 (PubChem CID 135087864) has the molecular formula C36H49N5O8 and a molecular weight of 679.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135087864
Molecular FormulaC36H49N5O8
Molecular Weight679.82 g/mol
Exact Mass679.36
IUPAC Name(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
SMILESCC(C)CCN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)COC(C)C)C[C@H]2c2cccc(c2)OCC(=O)N[C@@H](CO)C1=O
InChIInChI=1S/C36H49N5O8/c1-23(2)13-14-40-19-32(43)37-29(15-25-9-6-5-7-10-25)35(46)39-30-18-41(34(45)22-48-24(3)4)17-28(30)26-11-8-12-27(16-26)49-21-33(44)38-31(20-42)36(40)47/h5-12,16,23-24,28-31,42H,13-15,17-22H2,1-4H3,(H,37,43)(H,38,44)(H,39,46)/t28-,29-,30+,31-/m0/s1
InChIKeyBUKYDOHYFHVOMY-MBEDZMRZSA-N
XLogP0.99
TPSA166.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.82
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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-(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
(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
(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
(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
(3S,6S,9S)-3-benzyl-6,7-dimethyl-9-(2-methylpropyl)-13-(2-propan-2-yloxyacetyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131910452
(3S,6S,9S,15R)-15-benzyl-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-13-(2-propan-2-yloxyacetyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135089826
(2S,6R)-10-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-[2-(2-methoxyphenyl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 164693891
N-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide
CID 164695311
3-benzyl-1-hex-5-ynylpiperazine-2,5-dione
CID 106210867
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperazine-2,5-dione
CID 6951076

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)COC(C)C)C[C@H]2c2cccc(c2)OCC(=O)N[C@@H](CO)C1=O.
What is the InChIKey of (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?
The InChIKey is BUKYDOHYFHVOMY-MBEDZMRZSA-N. The full InChI is InChI=1S/C36H49N5O8/c1-23(2)13-14-40-19-32(43)37-29(15-25-9-6-5-7-10-25)35(46)39-30-18-41(34(45)22-48-24(3)4)17-28(30)26-11-8-12-27(16-26)49-21-33(44)38-31(20-42)36(40)47/h5-12,16,23-24,28-31,42H,13-15,17-22H2,1-4H3,(H,37,43)(H,38,44)(H,39,46)/t28-,29-,30+,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 679.82 g/mol, XLogP of 0.99, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135087864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).