(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

C36H48N6O7S — CID 135088825

IUPAC(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
SMILESCc1oc(-c2cccs2)nc1CN1CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CCO[C@H](C1)[C@H]2O
InChIInChI=1S/C36H48N6O7S/c1-21(2)16-27-36(47)41(5)22(3)33(45)39-26(17-24-10-7-6-8-11-24)34(46)38-25-13-14-48-29(32(25)44)19-42(20-31(43)37-27)18-28-23(4)49-35(40-28)30-12-9-15-50-30/h6-12,15,21-22,25-27,29,32,44H,13-14,16-20H2,1-5H3,(H,37,43)(H,38,46)(H,39,45)/t22-,25-,26-,27+,29+,32-/m0/s1
InChIKeyPJYOSQMQRGKEDY-WKJQXQIXSA-N
MW708.88 g/mol
LogP2.27
Rot. Bonds7

About (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

(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 (PubChem CID 135088825) has the molecular formula C36H48N6O7S and a molecular weight of 708.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135088825
Molecular FormulaC36H48N6O7S
Molecular Weight708.88 g/mol
Exact Mass708.33
IUPAC Name(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
SMILESCc1oc(-c2cccs2)nc1CN1CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CCO[C@H](C1)[C@H]2O
InChIInChI=1S/C36H48N6O7S/c1-21(2)16-27-36(47)41(5)22(3)33(45)39-26(17-24-10-7-6-8-11-24)34(46)38-25-13-14-48-29(32(25)44)19-42(20-31(43)37-27)18-28-23(4)49-35(40-28)30-12-9-15-50-30/h6-12,15,21-22,25-27,29,32,44H,13-14,16-20H2,1-5H3,(H,37,43)(H,38,46)(H,39,45)/t22-,25-,26-,27+,29+,32-/m0/s1
InChIKeyPJYOSQMQRGKEDY-WKJQXQIXSA-N
XLogP2.27
TPSA166.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.88
LogP ≤ 52.27
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-[(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 with MolForge

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Related Compounds

(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-[(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-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-(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
(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
(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
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(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
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(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
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(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
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1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
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(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
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[3-methyl-1-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl]methanol
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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-[(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1oc(-c2cccs2)nc1CN1CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CCO[C@H](C1)[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-[(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?
The InChIKey is PJYOSQMQRGKEDY-WKJQXQIXSA-N. The full InChI is InChI=1S/C36H48N6O7S/c1-21(2)16-27-36(47)41(5)22(3)33(45)39-26(17-24-10-7-6-8-11-24)34(46)38-25-13-14-48-29(32(25)44)19-42(20-31(43)37-27)18-28-23(4)49-35(40-28)30-12-9-15-50-30/h6-12,15,21-22,25-27,29,32,44H,13-14,16-20H2,1-5H3,(H,37,43)(H,38,46)(H,39,45)/t22-,25-,26-,27+,29+,32-/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-[(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?
(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 has a molecular weight of 708.88 g/mol, XLogP of 2.27, 7 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-[(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 is sourced from PubChem (CID 135088825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).