(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

C35H50N6O7S — CID 135088466

IUPAC(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
SMILESCc1nc(C(C)C)sc1C(=O)N1CC(=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/C35H50N6O7S/c1-19(2)15-26-34(46)40(7)22(6)31(44)39-25(16-23-11-9-8-10-12-23)32(45)38-24-13-14-48-27(29(24)43)17-41(18-28(42)37-26)35(47)30-21(5)36-33(49-30)20(3)4/h8-12,19-20,22,24-27,29,43H,13-18H2,1-7H3,(H,37,42)(H,38,45)(H,39,44)/t22-,24-,25-,26+,27+,29-/m0/s1
InChIKeyZNSKEULHIGAYFZ-SCTDIVFKSA-N
MW698.89 g/mol
LogP1.77
Rot. Bonds6

About (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

(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 (PubChem CID 135088466) has the molecular formula C35H50N6O7S and a molecular weight of 698.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135088466
Molecular FormulaC35H50N6O7S
Molecular Weight698.89 g/mol
Exact Mass698.35
IUPAC Name(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
SMILESCc1nc(C(C)C)sc1C(=O)N1CC(=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/C35H50N6O7S/c1-19(2)15-26-34(46)40(7)22(6)31(44)39-25(16-23-11-9-8-10-12-23)32(45)38-24-13-14-48-27(29(24)43)17-41(18-28(42)37-26)35(47)30-21(5)36-33(49-30)20(3)4/h8-12,19-20,22,24-27,29,43H,13-18H2,1-7H3,(H,37,42)(H,38,45)(H,39,44)/t22-,24-,25-,26+,27+,29-/m0/s1
InChIKeyZNSKEULHIGAYFZ-SCTDIVFKSA-N
XLogP1.77
TPSA170.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.89
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 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-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
(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
(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
(3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135113560
(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
(1R,4R,10S,14S)-4-benzyl-16-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154569274

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(C(C)C)sc1C(=O)N1CC(=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-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?
The InChIKey is ZNSKEULHIGAYFZ-SCTDIVFKSA-N. The full InChI is InChI=1S/C35H50N6O7S/c1-19(2)15-26-34(46)40(7)22(6)31(44)39-25(16-23-11-9-8-10-12-23)32(45)38-24-13-14-48-27(29(24)43)17-41(18-28(42)37-26)35(47)30-21(5)36-33(49-30)20(3)4/h8-12,19-20,22,24-27,29,43H,13-18H2,1-7H3,(H,37,42)(H,38,45)(H,39,44)/t22-,24-,25-,26+,27+,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 698.89 g/mol, XLogP of 1.77, 6 rotatable bonds, 4 hydrogen bond donors, and 9 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-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 is sourced from PubChem (CID 135088466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).