(1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(pyridine-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone

C30H38N6O6 — CID 154571194

IUPAC(1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(pyridine-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
SMILESCC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](CNC1=O)O2
InChIInChI=1S/C30H38N6O6/c1-19(2)13-23-27(38)32-15-22-16-36(29(40)21-9-11-31-12-10-21)17-25(42-22)28(39)34-24(14-20-7-5-4-6-8-20)30(41)35(3)18-26(37)33-23/h4-12,19,22-25H,13-18H2,1-3H3,(H,32,38)(H,33,37)(H,34,39)/t22-,23+,24-,25-/m1/s1
InChIKeyWALPFXSUBFHUAT-ZFFYZDHPSA-N
MW578.67 g/mol
LogP0.14
Rot. Bonds5

About (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(pyridine-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone

(1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(pyridine-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone (PubChem CID 154571194) has the molecular formula C30H38N6O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(pyridine-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(pyridine-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
PubChem CID154571194
Molecular FormulaC30H38N6O6
Molecular Weight578.67 g/mol
Exact Mass578.29
IUPAC Name(1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(pyridine-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
SMILESCC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](CNC1=O)O2
InChIInChI=1S/C30H38N6O6/c1-19(2)13-23-27(38)32-15-22-16-36(29(40)21-9-11-31-12-10-21)17-25(42-22)28(39)34-24(14-20-7-5-4-6-8-20)30(41)35(3)18-26(37)33-23/h4-12,19,22-25H,13-18H2,1-3H3,(H,32,38)(H,33,37)(H,34,39)/t22-,23+,24-,25-/m1/s1
InChIKeyWALPFXSUBFHUAT-ZFFYZDHPSA-N
XLogP0.14
TPSA150.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(pyridine-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone with MolForge

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Related Compounds

(1R,4R,10S,14R)-16-benzoyl-4-benzyl-6-methyl-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154564416
(1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(1H-pyrrole-3-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid
CID 163334888
(1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(1H-pyrazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid
CID 154924258
(1R,4R,10S,14R)-4-benzyl-6-methyl-16-(1-methyl-3-phenylpyrazole-5-carbonyl)-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154565548
(1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(2-phenyl-1,3-thiazole-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154569375
(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
(1R,4R,10S,14S)-4-benzyl-16-(2-methoxy-2-methylpropanoyl)-6-methyl-10-propan-2-yl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154570461
(1R,4R,10R,14S)-4-benzyl-16-(cyclopropylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154567884
(1R,4R,10R,14S)-4-benzyl-16-(1H-imidazol-5-ylmethyl)-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154569829
(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
(1R,4R,10R,14S)-4-benzyl-16-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-6,10-dimethyl-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone;formic acid
CID 155971448
(3S,9S,12R)-3-benzyl-7,12-dimethyl-13-(4-methylpentanoyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
CID 135118448

Frequently Asked Questions

What is the IUPAC name of (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(pyridine-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone?
The IUPAC name of (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(pyridine-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone (CID 154571194) is (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(pyridine-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone.
What is the SMILES notation for (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(pyridine-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone?
The canonical SMILES for (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(pyridine-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone is CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](CNC1=O)O2.
What is the InChIKey of (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(pyridine-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone?
The InChIKey is WALPFXSUBFHUAT-ZFFYZDHPSA-N. The full InChI is InChI=1S/C30H38N6O6/c1-19(2)13-23-27(38)32-15-22-16-36(29(40)21-9-11-31-12-10-21)17-25(42-22)28(39)34-24(14-20-7-5-4-6-8-20)30(41)35(3)18-26(37)33-23/h4-12,19,22-25H,13-18H2,1-3H3,(H,32,38)(H,33,37)(H,34,39)/t22-,23+,24-,25-/m1/s1.
What are the key properties of (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(pyridine-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone?
(1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(pyridine-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone has a molecular weight of 578.67 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,10S,14R)-4-benzyl-6-methyl-10-(2-methylpropyl)-16-(pyridine-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone is sourced from PubChem (CID 154571194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).