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

C24H27N5O6 — CID 140689346

IUPACbenzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamate
SMILESCOc1ccc(CN2C(=O)[C@@H](NC(=O)OCc3ccccc3)[C@H]2Cn2ncc(CO)n2)c(OC)c1
InChIInChI=1S/C24H27N5O6/c1-33-19-9-8-17(21(10-19)34-2)12-28-20(13-29-25-11-18(14-30)27-29)22(23(28)31)26-24(32)35-15-16-6-4-3-5-7-16/h3-11,20,22,30H,12-15H2,1-2H3,(H,26,32)/t20-,22+/m1/s1
InChIKeyGVVMKNPWAPKXEJ-IRLDBZIGSA-N
MW481.51 g/mol
LogP1.49
Rot. Bonds10

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

benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamate (PubChem CID 140689346) has the molecular formula C24H27N5O6 and a molecular weight of 481.51 g/mol. Its IUPAC name is benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamate
PubChem CID140689346
Molecular FormulaC24H27N5O6
Molecular Weight481.51 g/mol
Exact Mass481.20
IUPAC Namebenzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamate
SMILESCOc1ccc(CN2C(=O)[C@@H](NC(=O)OCc3ccccc3)[C@H]2Cn2ncc(CO)n2)c(OC)c1
InChIInChI=1S/C24H27N5O6/c1-33-19-9-8-17(21(10-19)34-2)12-28-20(13-29-25-11-18(14-30)27-29)22(23(28)31)26-24(32)35-15-16-6-4-3-5-7-16/h3-11,20,22,30H,12-15H2,1-2H3,(H,26,32)/t20-,22+/m1/s1
InChIKeyGVVMKNPWAPKXEJ-IRLDBZIGSA-N
XLogP1.49
TPSA128.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

benzyl N-[(2R,3S)-2-(aminomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 118411324
benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118379723
benzyl N-[(2S,3R)-2-[(carbamoylamino)methyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 54088903
benzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 54224126
benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate
CID 131733785
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
[(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
benzyl N-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-2,2-diphenylazetidin-3-yl]carbamate
CID 13192862
[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-methoxycarbonyl-4-oxoazetidin-3-yl]-phenylmethoxycarbamic acid
CID 18644494

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamate (CID 140689346) is benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamate is COc1ccc(CN2C(=O)[C@@H](NC(=O)OCc3ccccc3)[C@H]2Cn2ncc(CO)n2)c(OC)c1.
What is the InChIKey of benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamate?
The InChIKey is GVVMKNPWAPKXEJ-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H27N5O6/c1-33-19-9-8-17(21(10-19)34-2)12-28-20(13-29-25-11-18(14-30)27-29)22(23(28)31)26-24(32)35-15-16-6-4-3-5-7-16/h3-11,20,22,30H,12-15H2,1-2H3,(H,26,32)/t20-,22+/m1/s1.
What are the key properties of benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamate?
benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamate has a molecular weight of 481.51 g/mol, XLogP of 1.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamate is sourced from PubChem (CID 140689346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).