(2S,3R)-N-benzhydryl-2-(1-hydroxyethenyl)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxoazetidine-1-carboxamide

C29H30N2O4 — CID 118299710

IUPAC(2S,3R)-N-benzhydryl-2-(1-hydroxyethenyl)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxoazetidine-1-carboxamide
SMILESC=C(O)[C@H]1N(C(=O)NC(c2ccccc2)c2ccccc2)C(=O)[C@]1(C)CCc1ccc(OC)cc1
InChIInChI=1S/C29H30N2O4/c1-20(32)26-29(2,19-18-21-14-16-24(35-3)17-15-21)27(33)31(26)28(34)30-25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,25-26,32H,1,18-19H2,2-3H3,(H,30,34)/t26-,29-/m1/s1
InChIKeyMLMGTGZMTMWYMN-GGXMVOPNSA-N
MW470.57 g/mol
LogP5.42
Rot. Bonds8

About (2S,3R)-N-benzhydryl-2-(1-hydroxyethenyl)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxoazetidine-1-carboxamide

(2S,3R)-N-benzhydryl-2-(1-hydroxyethenyl)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxoazetidine-1-carboxamide (PubChem CID 118299710) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2S,3R)-N-benzhydryl-2-(1-hydroxyethenyl)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxoazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-benzhydryl-2-(1-hydroxyethenyl)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxoazetidine-1-carboxamide
PubChem CID118299710
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name(2S,3R)-N-benzhydryl-2-(1-hydroxyethenyl)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxoazetidine-1-carboxamide
SMILESC=C(O)[C@H]1N(C(=O)NC(c2ccccc2)c2ccccc2)C(=O)[C@]1(C)CCc1ccc(OC)cc1
InChIInChI=1S/C29H30N2O4/c1-20(32)26-29(2,19-18-21-14-16-24(35-3)17-15-21)27(33)31(26)28(34)30-25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,25-26,32H,1,18-19H2,2-3H3,(H,30,34)/t26-,29-/m1/s1
InChIKeyMLMGTGZMTMWYMN-GGXMVOPNSA-N
XLogP5.42
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,3R)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 118291974
2-[methoxy-[(4-methoxyphenyl)methoxy]methyl]-3-[3-(4-methoxyphenyl)propyl]-3-methyl-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 144899952
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-phenylpropanamide
CID 891641
3-(4-methoxyphenyl)-N-[(4-methylphenyl)-phenylmethyl]propanamide
CID 133220674
2-(4-methoxyphenyl)-N-[phenyl-(4-phenylphenyl)methyl]acetamide
CID 2964251
N'-benzhydryl-N-[(4-methoxyphenyl)methyl]oxamide
CID 44902136
3-(4-methoxyphenyl)-N-[(S)-phenyl(thiophen-2-yl)methyl]propanamide
CID 8854024
2-[4-[1-(benzhydrylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]acetic acid
CID 139666077
1-benzyl-3-[bis(4-methoxyphenyl)methyl]urea
CID 38273727
N-[(4-methoxyphenyl)-phenylmethyl]-2-methylpropanamide
CID 46419913
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]propanamide
CID 51592551
2-(3-methoxyphenyl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 51187291

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-benzhydryl-2-(1-hydroxyethenyl)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxoazetidine-1-carboxamide?
The IUPAC name of (2S,3R)-N-benzhydryl-2-(1-hydroxyethenyl)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxoazetidine-1-carboxamide (CID 118299710) is (2S,3R)-N-benzhydryl-2-(1-hydroxyethenyl)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxoazetidine-1-carboxamide.
What is the SMILES notation for (2S,3R)-N-benzhydryl-2-(1-hydroxyethenyl)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxoazetidine-1-carboxamide?
The canonical SMILES for (2S,3R)-N-benzhydryl-2-(1-hydroxyethenyl)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxoazetidine-1-carboxamide is C=C(O)[C@H]1N(C(=O)NC(c2ccccc2)c2ccccc2)C(=O)[C@]1(C)CCc1ccc(OC)cc1.
What is the InChIKey of (2S,3R)-N-benzhydryl-2-(1-hydroxyethenyl)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxoazetidine-1-carboxamide?
The InChIKey is MLMGTGZMTMWYMN-GGXMVOPNSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-20(32)26-29(2,19-18-21-14-16-24(35-3)17-15-21)27(33)31(26)28(34)30-25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,25-26,32H,1,18-19H2,2-3H3,(H,30,34)/t26-,29-/m1/s1.
What are the key properties of (2S,3R)-N-benzhydryl-2-(1-hydroxyethenyl)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxoazetidine-1-carboxamide?
(2S,3R)-N-benzhydryl-2-(1-hydroxyethenyl)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxoazetidine-1-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-benzhydryl-2-(1-hydroxyethenyl)-3-[2-(4-methoxyphenyl)ethyl]-3-methyl-4-oxoazetidine-1-carboxamide is sourced from PubChem (CID 118299710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).