benzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate

C28H29N3O6 — CID 54224126

IUPACbenzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
SMILESCOc1ccc(CN2C(=O)[C@H](NC(=O)OCc3ccccc3)[C@@H]2CNC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C28H29N3O6/c1-35-22-14-13-21(24(15-22)36-2)17-31-23(16-29-26(32)20-11-7-4-8-12-20)25(27(31)33)30-28(34)37-18-19-9-5-3-6-10-19/h3-15,23,25H,16-18H2,1-2H3,(H,29,32)(H,30,34)/t23-,25+/m0/s1
InChIKeyQERAOAQOQSSCQZ-UKILVPOCSA-N
MW503.56 g/mol
LogP3.14
Rot. Bonds10

About benzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate

benzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate (PubChem CID 54224126) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
PubChem CID54224126
Molecular FormulaC28H29N3O6
Molecular Weight503.56 g/mol
Exact Mass503.21
IUPAC Namebenzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
SMILESCOc1ccc(CN2C(=O)[C@H](NC(=O)OCc3ccccc3)[C@@H]2CNC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C28H29N3O6/c1-35-22-14-13-21(24(15-22)36-2)17-31-23(16-29-26(32)20-11-7-4-8-12-20)25(27(31)33)30-28(34)37-18-19-9-5-3-6-10-19/h3-15,23,25H,16-18H2,1-2H3,(H,29,32)(H,30,34)/t23-,25+/m0/s1
InChIKeyQERAOAQOQSSCQZ-UKILVPOCSA-N
XLogP3.14
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(2S,3R)-2-[(carbamoylamino)methyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 54088903
benzyl N-[(2R,3S)-2-(aminomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 118411324
benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate
CID 131733785
benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamate
CID 140689346
methyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate
CID 70343710
butyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-2-carboxylate
CID 14230559
benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidin-3-yl]carbamate
CID 118411325
benzyl N-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-2,2-diphenylazetidin-3-yl]carbamate
CID 13192862
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118393729
N-[1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]acetamide
CID 21244479
[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-methoxycarbonyl-4-oxoazetidin-3-yl]-phenylmethoxycarbamic acid
CID 18644494
methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-2-carboxylate
CID 23470103

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate (CID 54224126) is benzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate is COc1ccc(CN2C(=O)[C@H](NC(=O)OCc3ccccc3)[C@@H]2CNC(=O)c2ccccc2)c(OC)c1.
What is the InChIKey of benzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate?
The InChIKey is QERAOAQOQSSCQZ-UKILVPOCSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-35-22-14-13-21(24(15-22)36-2)17-31-23(16-29-26(32)20-11-7-4-8-12-20)25(27(31)33)30-28(34)37-18-19-9-5-3-6-10-19/h3-15,23,25H,16-18H2,1-2H3,(H,29,32)(H,30,34)/t23-,25+/m0/s1.
What are the key properties of benzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate?
benzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate has a molecular weight of 503.56 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate is sourced from PubChem (CID 54224126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).