(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

C39H51N7O8 — CID 135106328

IUPAC(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
SMILESCC(C)C[C@H]1NC(=O)CN(C(=O)CCCn2cnc3ccccc3c2=O)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/C39H51N7O8/c1-24(2)19-31-39(53)44(4)25(3)36(50)43-30(20-26-11-6-5-7-12-26)37(51)42-29-16-18-54-32(35(29)49)21-46(22-33(47)41-31)34(48)15-10-17-45-23-40-28-14-9-8-13-27(28)38(45)52/h5-9,11-14,23-25,29-32,35,49H,10,15-22H2,1-4H3,(H,41,47)(H,42,51)(H,43,50)/t25-,29-,30-,31+,32+,35-/m0/s1
InChIKeyJHSIBQRRGSEZMP-RAYOMAKXSA-N
MW745.88 g/mol
LogP0.76
Rot. Bonds8

About (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

(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 (PubChem CID 135106328) has the molecular formula C39H51N7O8 and a molecular weight of 745.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135106328
Molecular FormulaC39H51N7O8
Molecular Weight745.88 g/mol
Exact Mass745.38
IUPAC Name(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
SMILESCC(C)C[C@H]1NC(=O)CN(C(=O)CCCn2cnc3ccccc3c2=O)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/C39H51N7O8/c1-24(2)19-31-39(53)44(4)25(3)36(50)43-30(20-26-11-6-5-7-12-26)37(51)42-29-16-18-54-32(35(29)49)21-46(22-33(47)41-31)34(48)15-10-17-45-23-40-28-14-9-8-13-27(28)38(45)52/h5-9,11-14,23-25,29-32,35,49H,10,15-22H2,1-4H3,(H,41,47)(H,42,51)(H,43,50)/t25-,29-,30-,31+,32+,35-/m0/s1
InChIKeyJHSIBQRRGSEZMP-RAYOMAKXSA-N
XLogP0.76
TPSA192.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.88
LogP ≤ 50.76
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-[4-(4-oxoquinazolin-3-yl)butanoyl]-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-[(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-(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-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
(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-methylpiperidine-4-carbonyl)-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131919608
3-[4-(4-acetylpiperazin-1-yl)-4-oxobutyl]quinazolin-4-one
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(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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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-[4-(4-oxoquinazolin-3-yl)butanoyl]-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-[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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H]1NC(=O)CN(C(=O)CCCn2cnc3ccccc3c2=O)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-[4-(4-oxoquinazolin-3-yl)butanoyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone?
The InChIKey is JHSIBQRRGSEZMP-RAYOMAKXSA-N. The full InChI is InChI=1S/C39H51N7O8/c1-24(2)19-31-39(53)44(4)25(3)36(50)43-30(20-26-11-6-5-7-12-26)37(51)42-29-16-18-54-32(35(29)49)21-46(22-33(47)41-31)34(48)15-10-17-45-23-40-28-14-9-8-13-27(28)38(45)52/h5-9,11-14,23-25,29-32,35,49H,10,15-22H2,1-4H3,(H,41,47)(H,42,51)(H,43,50)/t25-,29-,30-,31+,32+,35-/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-[4-(4-oxoquinazolin-3-yl)butanoyl]-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-[4-(4-oxoquinazolin-3-yl)butanoyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone has a molecular weight of 745.88 g/mol, XLogP of 0.76, 8 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-[4-(4-oxoquinazolin-3-yl)butanoyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone is sourced from PubChem (CID 135106328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).