trans-(2S,5S)-11-(2-methoxyacetyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

C24H36N4O6 — CID 135099328

IUPACtrans-(2S,5S)-11-(2-methoxyacetyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
SMILESCOCC(=O)N1CCCNC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCC1
InChIInChI=1S/C24H36N4O6/c1-17-23(31)25-12-6-14-28(22(30)16-33-3)13-5-7-21(29)26-20(24(32)27(17)2)15-18-8-10-19(34-4)11-9-18/h8-11,17,20H,5-7,12-16H2,1-4H3,(H,25,31)(H,26,29)/t17-,20-/m0/s1
InChIKeyZEHLPSAFKZMMOS-PXNSSMCTSA-N
MW476.57 g/mol
LogP0.34
Rot. Bonds5

About trans-(2S,5S)-11-(2-methoxyacetyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

trans-(2S,5S)-11-(2-methoxyacetyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (PubChem CID 135099328) has the molecular formula C24H36N4O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is trans-(2S,5S)-11-(2-methoxyacetyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.

Molecular Properties

Compound Nametrans-(2S,5S)-11-(2-methoxyacetyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
PubChem CID135099328
Molecular FormulaC24H36N4O6
Molecular Weight476.57 g/mol
Exact Mass476.26
IUPAC Nametrans-(2S,5S)-11-(2-methoxyacetyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
SMILESCOCC(=O)N1CCCNC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCC1
InChIInChI=1S/C24H36N4O6/c1-17-23(31)25-12-6-14-28(22(30)16-33-3)13-5-7-21(29)26-20(24(32)27(17)2)15-18-8-10-19(34-4)11-9-18/h8-11,17,20H,5-7,12-16H2,1-4H3,(H,25,31)(H,26,29)/t17-,20-/m0/s1
InChIKeyZEHLPSAFKZMMOS-PXNSSMCTSA-N
XLogP0.34
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,5S,8S)-14-(2-methoxyacetyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135096050
trans-(2S,5S)-11-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135091301
trans-(2S,5S)-11-(3-benzylsulfanylpropanoyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135105869
trans-(2S,5S)-11-[2-(5-acetylthiophen-3-yl)acetyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135107287
(2R,5S,8S)-14-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135092709
trans-(2S,5S)-11-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135088117
(2R,5S,8S)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-14-(oxane-4-carbonyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135095878
trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135107866
trans-(2S,5S)-11-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135096495
formic acid;4-[[(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,6,15-trioxo-1,4,7,11-tetrazacyclopentadec-11-yl]methyl]-1H-pyrrole-2-carbonitrile
CID 154917114
(2R,5S,8S)-14-(1,3-benzothiazole-6-carbonyl)-5-[(4-methoxyphenyl)methyl]-7,8-dimethyl-2-(2-methylpropyl)-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135103524
trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135088543

Frequently Asked Questions

What is the IUPAC name of trans-(2S,5S)-11-(2-methoxyacetyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?
The IUPAC name of trans-(2S,5S)-11-(2-methoxyacetyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (CID 135099328) is trans-(2S,5S)-11-(2-methoxyacetyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.
What is the SMILES notation for trans-(2S,5S)-11-(2-methoxyacetyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?
The canonical SMILES for trans-(2S,5S)-11-(2-methoxyacetyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is COCC(=O)N1CCCNC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCC1.
What is the InChIKey of trans-(2S,5S)-11-(2-methoxyacetyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?
The InChIKey is ZEHLPSAFKZMMOS-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H36N4O6/c1-17-23(31)25-12-6-14-28(22(30)16-33-3)13-5-7-21(29)26-20(24(32)27(17)2)15-18-8-10-19(34-4)11-9-18/h8-11,17,20H,5-7,12-16H2,1-4H3,(H,25,31)(H,26,29)/t17-,20-/m0/s1.
What are the key properties of trans-(2S,5S)-11-(2-methoxyacetyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?
trans-(2S,5S)-11-(2-methoxyacetyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione has a molecular weight of 476.57 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5S)-11-(2-methoxyacetyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is sourced from PubChem (CID 135099328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).