benzyl (2S,3R)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate

C30H32N2O5 — CID 118291974

IUPACbenzyl (2S,3R)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
SMILESCOc1ccc(CC[C@@]2(C)C(=O)N(C(=O)N[C@H](C)c3ccccc3)[C@@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H32N2O5/c1-21(24-12-8-5-9-13-24)31-29(35)32-26(27(33)37-20-23-10-6-4-7-11-23)30(2,28(32)34)19-18-22-14-16-25(36-3)17-15-22/h4-17,21,26H,18-20H2,1-3H3,(H,31,35)/t21-,26-,30-/m1/s1
InChIKeyKKYCOCNIWMIESQ-OGSSDNIRSA-N
MW500.60 g/mol
LogP5.06
Rot. Bonds9

About benzyl (2S,3R)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate

benzyl (2S,3R)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate (PubChem CID 118291974) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is benzyl (2S,3R)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
PubChem CID118291974
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Namebenzyl (2S,3R)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
SMILESCOc1ccc(CC[C@@]2(C)C(=O)N(C(=O)N[C@H](C)c3ccccc3)[C@@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H32N2O5/c1-21(24-12-8-5-9-13-24)31-29(35)32-26(27(33)37-20-23-10-6-4-7-11-23)30(2,28(32)34)19-18-22-14-16-25(36-3)17-15-22/h4-17,21,26H,18-20H2,1-3H3,(H,31,35)/t21-,26-,30-/m1/s1
InChIKeyKKYCOCNIWMIESQ-OGSSDNIRSA-N
XLogP5.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-N-benzhydryl-2-(1-hydroxyethenyl)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxoazetidine-1-carboxamide
CID 118299710
2-[methoxy-[(4-methoxyphenyl)methoxy]methyl]-3-[3-(4-methoxyphenyl)propyl]-3-methyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 144899952
2-(hydroxymethyl)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 174177458
methyl (2S,3R)-3-(2-amino-2-carbamimidoyliminoethyl)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 68599351
benzyl (2S,3R)-3-[2-[4-(iodomethyl)phenyl]ethyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 163884229
benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70355752
(4-methoxyphenyl)methyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 85314793
methyl (2S,3S)-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 70323121
(2R)-2-(4-methoxyphenyl)sulfanyl-4-oxo-N-[(1S)-1-phenylethyl]azetidine-1-carboxamide
CID 53363760
(4-methoxyphenyl)methyl N-[[4-oxo-4-(1-phenylethylamino)but-1-en-2-yl]amino]carbamate
CID 3668058
(4-methoxyphenyl)methyl (2S,4S,5S,6R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 98159171
benzyl (2S,3R)-3-methyl-3-[2-(4-methylphenyl)ethyl]-4-oxoazetidine-2-carboxylate
CID 118300618

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
The IUPAC name of benzyl (2S,3R)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate (CID 118291974) is benzyl (2S,3R)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
The canonical SMILES for benzyl (2S,3R)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate is COc1ccc(CC[C@@]2(C)C(=O)N(C(=O)N[C@H](C)c3ccccc3)[C@@H]2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S,3R)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
The InChIKey is KKYCOCNIWMIESQ-OGSSDNIRSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-21(24-12-8-5-9-13-24)31-29(35)32-26(27(33)37-20-23-10-6-4-7-11-23)30(2,28(32)34)19-18-22-14-16-25(36-3)17-15-22/h4-17,21,26H,18-20H2,1-3H3,(H,31,35)/t21-,26-,30-/m1/s1.
What are the key properties of benzyl (2S,3R)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate?
benzyl (2S,3R)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate has a molecular weight of 500.60 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate is sourced from PubChem (CID 118291974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).