(6R)-4-[[2-(3-methoxyphenyl)-3,3-diphenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H26N2O5S — CID 67908489

IUPAC(6R)-4-[[2-(3-methoxyphenyl)-3,3-diphenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOc1cccc(C(C(=O)NC2C=C(C(=O)O)N3C(=O)C[C@H]3S2)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H26N2O5S/c1-36-21-14-8-13-20(15-21)27(26(18-9-4-2-5-10-18)19-11-6-3-7-12-19)28(33)30-23-16-22(29(34)35)31-24(32)17-25(31)37-23/h2-16,23,25-27H,17H2,1H3,(H,30,33)(H,34,35)/t23?,25-,27?/m1/s1
InChIKeyMWTKUSULKAXKRL-GQMSDEBMSA-N
MW514.60 g/mol
LogP4.33
Rot. Bonds8

About (6R)-4-[[2-(3-methoxyphenyl)-3,3-diphenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-4-[[2-(3-methoxyphenyl)-3,3-diphenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67908489) has the molecular formula C29H26N2O5S and a molecular weight of 514.60 g/mol. Its IUPAC name is (6R)-4-[[2-(3-methoxyphenyl)-3,3-diphenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-[[2-(3-methoxyphenyl)-3,3-diphenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67908489
Molecular FormulaC29H26N2O5S
Molecular Weight514.60 g/mol
Exact Mass514.16
IUPAC Name(6R)-4-[[2-(3-methoxyphenyl)-3,3-diphenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOc1cccc(C(C(=O)NC2C=C(C(=O)O)N3C(=O)C[C@H]3S2)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H26N2O5S/c1-36-21-14-8-13-20(15-21)27(26(18-9-4-2-5-10-18)19-11-6-3-7-12-19)28(33)30-23-16-22(29(34)35)31-24(32)17-25(31)37-23/h2-16,23,25-27H,17H2,1H3,(H,30,33)(H,34,35)/t23?,25-,27?/m1/s1
InChIKeyMWTKUSULKAXKRL-GQMSDEBMSA-N
XLogP4.33
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R)-4-[[2-(3-methoxyphenyl)-3,3-diphenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-methoxyphenyl)-phenylmethyl]pentane-2,4-dione
CID 132516605
2-cyclopropyl-2-(3-methoxyphenyl)acetic acid
CID 82024075
2-[4-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
CID 15592159
2-(3-methoxyphenyl)-3-phenylbutanoic acid
CID 82140167
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-5-oxo-1-phenylpyrrolidine-2-carboxamide
CID 110629551
3-methoxy-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]benzamide
CID 94198349
1,3-dicyclopropyl-1,3-bis(3-methoxyphenyl)propan-2-one
CID 141244570
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
2-cyclobutyl-2-(3-methoxyphenyl)acetic acid
CID 82024093
N-[2,2-bis(3-methoxyphenyl)-1-phenylethyl]acetamide
CID 11349353
2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperidin-4-yl]acetic acid
CID 81134822
1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methylpiperidine-3-carboxamide
CID 103670655

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[[2-(3-methoxyphenyl)-3,3-diphenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-4-[[2-(3-methoxyphenyl)-3,3-diphenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67908489) is (6R)-4-[[2-(3-methoxyphenyl)-3,3-diphenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-4-[[2-(3-methoxyphenyl)-3,3-diphenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-4-[[2-(3-methoxyphenyl)-3,3-diphenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1cccc(C(C(=O)NC2C=C(C(=O)O)N3C(=O)C[C@H]3S2)C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (6R)-4-[[2-(3-methoxyphenyl)-3,3-diphenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is MWTKUSULKAXKRL-GQMSDEBMSA-N. The full InChI is InChI=1S/C29H26N2O5S/c1-36-21-14-8-13-20(15-21)27(26(18-9-4-2-5-10-18)19-11-6-3-7-12-19)28(33)30-23-16-22(29(34)35)31-24(32)17-25(31)37-23/h2-16,23,25-27H,17H2,1H3,(H,30,33)(H,34,35)/t23?,25-,27?/m1/s1.
What are the key properties of (6R)-4-[[2-(3-methoxyphenyl)-3,3-diphenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-4-[[2-(3-methoxyphenyl)-3,3-diphenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 514.60 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[[2-(3-methoxyphenyl)-3,3-diphenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67908489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).