benzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate

C24H37NO7 — CID 92846824

IUPACbenzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate
SMILESC[C@H](C[C@H](C)C(=O)N1CCOCCOCCOCCOCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H37NO7/c1-20(18-21(2)24(27)32-19-22-6-4-3-5-7-22)23(26)25-8-10-28-12-14-30-16-17-31-15-13-29-11-9-25/h3-7,20-21H,8-19H2,1-2H3/t20-,21+/m0/s1
InChIKeyRTDLZPJRIOFVQU-LEWJYISDSA-N
MW451.56 g/mol
LogP2.30
Rot. Bonds6

About benzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate

benzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate (PubChem CID 92846824) has the molecular formula C24H37NO7 and a molecular weight of 451.56 g/mol. Its IUPAC name is benzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate.

Molecular Properties

Compound Namebenzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate
PubChem CID92846824
Molecular FormulaC24H37NO7
Molecular Weight451.56 g/mol
Exact Mass451.26
IUPAC Namebenzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate
SMILESC[C@H](C[C@H](C)C(=O)N1CCOCCOCCOCCOCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H37NO7/c1-20(18-21(2)24(27)32-19-22-6-4-3-5-7-22)23(26)25-8-10-28-12-14-30-16-17-31-15-13-29-11-9-25/h3-7,20-21H,8-19H2,1-2H3/t20-,21+/m0/s1
InChIKeyRTDLZPJRIOFVQU-LEWJYISDSA-N
XLogP2.30
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate with MolForge

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Related Compounds

benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate
CID 13291357
(2R)-1-morpholin-4-yl-2-phenylmethoxypropan-1-one
CID 165346158
benzyl 2-methyl-3-(morpholin-4-ylamino)propanoate
CID 106484119
2,4-dimethyl-5-oxo-5-(1,4,7-trioxa-10-azacyclododec-10-yl)pentanoic acid
CID 3095235
benzyl N-[(2R)-3-amino-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 59324457
benzyl N-(3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamate
CID 51149564
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
benzyl (2S)-4-methyl-2-[[2-[16-[2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate
CID 99662039
N-[4-methyl-1-oxo-1-(1,4,7-trioxa-10-azacyclododec-10-yl)pentan-2-yl]-4-phenylmethoxybenzenesulfonamide
CID 155168559
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
2-methyl-1-morpholin-4-yl-3-(4-propan-2-ylphenyl)propan-1-one
CID 110674004
2-chloro-1-morpholin-4-yl-4-phenylpentan-1-one
CID 55047533

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate?
The IUPAC name of benzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate (CID 92846824) is benzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate.
What is the SMILES notation for benzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate?
The canonical SMILES for benzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate is C[C@H](C[C@H](C)C(=O)N1CCOCCOCCOCCOCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate?
The InChIKey is RTDLZPJRIOFVQU-LEWJYISDSA-N. The full InChI is InChI=1S/C24H37NO7/c1-20(18-21(2)24(27)32-19-22-6-4-3-5-7-22)23(26)25-8-10-28-12-14-30-16-17-31-15-13-29-11-9-25/h3-7,20-21H,8-19H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of benzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate?
benzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate has a molecular weight of 451.56 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4S)-2,4-dimethyl-5-oxo-5-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)pentanoate is sourced from PubChem (CID 92846824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).