(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

C29H38N6O6S — CID 154569274

IUPAC(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
SMILESCc1nc(C)c(C(=O)N2C[C@@H]3CNC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](C2)O3)s1
InChIInChI=1S/C29H38N6O6S/c1-16(2)24-27(38)30-12-20-13-35(29(40)25-17(3)31-18(4)42-25)14-22(41-20)26(37)32-21(11-19-9-7-6-8-10-19)28(39)34(5)15-23(36)33-24/h6-10,16,20-22,24H,11-15H2,1-5H3,(H,30,38)(H,32,37)(H,33,36)/t20-,21+,22+,24-/m0/s1
InChIKeyPGDOKLUBOGXIQN-NXYDZRKXSA-N
MW598.73 g/mol
LogP0.43
Rot. Bonds4

About (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

(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 (PubChem CID 154569274) has the molecular formula C29H38N6O6S and a molecular weight of 598.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154569274
Molecular FormulaC29H38N6O6S
Molecular Weight598.73 g/mol
Exact Mass598.26
IUPAC Name(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
SMILESCc1nc(C)c(C(=O)N2C[C@@H]3CNC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](C2)O3)s1
InChIInChI=1S/C29H38N6O6S/c1-16(2)24-27(38)30-12-20-13-35(29(40)25-17(3)31-18(4)42-25)14-22(41-20)26(37)32-21(11-19-9-7-6-8-10-19)28(39)34(5)15-23(36)33-24/h6-10,16,20-22,24H,11-15H2,1-5H3,(H,30,38)(H,32,37)(H,33,36)/t20-,21+,22+,24-/m0/s1
InChIKeyPGDOKLUBOGXIQN-NXYDZRKXSA-N
XLogP0.43
TPSA150.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.73
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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,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-(pyridine-4-carbonyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
CID 154571194
(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,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-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-(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,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
(3S,9S,12R)-3-benzyl-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone
CID 135120024
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(C)c(C(=O)N2C[C@@H]3CNC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](C2)O3)s1.
What is the InChIKey of (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?
The InChIKey is PGDOKLUBOGXIQN-NXYDZRKXSA-N. The full InChI is InChI=1S/C29H38N6O6S/c1-16(2)24-27(38)30-12-20-13-35(29(40)25-17(3)31-18(4)42-25)14-22(41-20)26(37)32-21(11-19-9-7-6-8-10-19)28(39)34(5)15-23(36)33-24/h6-10,16,20-22,24H,11-15H2,1-5H3,(H,30,38)(H,32,37)(H,33,36)/t20-,21+,22+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 598.73 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154569274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).