(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

C34H44N8O7 — CID 135104504

IUPAC(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
SMILESCC(C)C[C@H]1NC(=O)CN(C(=O)c2cc3ncccn3n2)C[C@H]2OCC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N(C)C1=O)[C@@H]2O
InChIInChI=1S/C34H44N8O7/c1-20(2)15-25-33(47)40(4)21(3)31(45)38-24(16-22-9-6-5-7-10-22)32(46)37-23-11-14-49-27(30(23)44)18-41(19-29(43)36-25)34(48)26-17-28-35-12-8-13-42(28)39-26/h5-10,12-13,17,20-21,23-25,27,30,44H,11,14-16,18-19H2,1-4H3,(H,36,43)(H,37,46)(H,38,45)/t21-,23-,24-,25+,27+,30-/m0/s1
InChIKeyFIYKVBZLTGQYNJ-NWEPABNJSA-N
MW676.78 g/mol
LogP-0.08
Rot. Bonds5

About (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

(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 (PubChem CID 135104504) has the molecular formula C34H44N8O7 and a molecular weight of 676.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135104504
Molecular FormulaC34H44N8O7
Molecular Weight676.78 g/mol
Exact Mass676.33
IUPAC Name(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
SMILESCC(C)C[C@H]1NC(=O)CN(C(=O)c2cc3ncccn3n2)C[C@H]2OCC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N(C)C1=O)[C@@H]2O
InChIInChI=1S/C34H44N8O7/c1-20(2)15-25-33(47)40(4)21(3)31(45)38-24(16-22-9-6-5-7-10-22)32(46)37-23-11-14-49-27(30(23)44)18-41(19-29(43)36-25)34(48)26-17-28-35-12-8-13-42(28)39-26/h5-10,12-13,17,20-21,23-25,27,30,44H,11,14-16,18-19H2,1-4H3,(H,36,43)(H,37,46)(H,38,45)/t21-,23-,24-,25+,27+,30-/m0/s1
InChIKeyFIYKVBZLTGQYNJ-NWEPABNJSA-N
XLogP-0.08
TPSA187.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.78
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-(pyridine-3-carbonyl)-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone
CID 135107492
(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(2S)-5-oxopyrrolidine-2-carbonyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone
CID 135103152
(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-14-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-10-(2-methylpropyl)-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone
CID 135088466
(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[4-(4-oxoquinazolin-3-yl)butanoyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone
CID 135106328
(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone
CID 135088825
(3S,6S,9S)-3-benzyl-6,7-dimethyl-13-(1-methylpiperidine-4-carbonyl)-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131919608
(1S,4R,7R,13R,19R,23S)-17-acetyl-23-hydroxy-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-20-oxa-2,5,11,14,17-pentazatricyclo[17.3.1.07,11]tricosane-3,6,12,15-tetrone
CID 135115663
(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)-3-benzyl-6,7-dimethyl-13-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131906370
(3S,6S,9S)-3-benzyl-13-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]-6,7-dimethyl-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131929272
(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
(3S,6R,9S,12S,18R)-12-benzyl-3,9,10-trimethyl-16-(5-methyl-1,2-oxazole-3-carbonyl)-18-phenyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone
CID 135102643

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H]1NC(=O)CN(C(=O)c2cc3ncccn3n2)C[C@H]2OCC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N(C)C1=O)[C@@H]2O.
What is the InChIKey of (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?
The InChIKey is FIYKVBZLTGQYNJ-NWEPABNJSA-N. The full InChI is InChI=1S/C34H44N8O7/c1-20(2)15-25-33(47)40(4)21(3)31(45)38-24(16-22-9-6-5-7-10-22)32(46)37-23-11-14-49-27(30(23)44)18-41(19-29(43)36-25)34(48)26-17-28-35-12-8-13-42(28)39-26/h5-10,12-13,17,20-21,23-25,27,30,44H,11,14-16,18-19H2,1-4H3,(H,36,43)(H,37,46)(H,38,45)/t21-,23-,24-,25+,27+,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 676.78 g/mol, XLogP of -0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135104504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).