methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate

C29H30ClN3O6 — CID 20737837

IUPACmethyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@H]2CCCN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Cl)c(OC)c2)cc1
InChIInChI=1S/C29H30ClN3O6/c1-37-26-16-19(9-14-25(26)32-29(36)31-24-8-4-3-7-23(24)30)17-27(34)33-15-5-6-21(33)18-39-22-12-10-20(11-13-22)28(35)38-2/h3-4,7-14,16,21H,5-6,15,17-18H2,1-2H3,(H2,31,32,36)/t21-/m0/s1
InChIKeyOWURFXZYBACBEH-NRFANRHFSA-N
MW552.03 g/mol
LogP5.39
Rot. Bonds9

About methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate

methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate (PubChem CID 20737837) has the molecular formula C29H30ClN3O6 and a molecular weight of 552.03 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
PubChem CID20737837
Molecular FormulaC29H30ClN3O6
Molecular Weight552.03 g/mol
Exact Mass551.18
IUPAC Namemethyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@H]2CCCN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Cl)c(OC)c2)cc1
InChIInChI=1S/C29H30ClN3O6/c1-37-26-16-19(9-14-25(26)32-29(36)31-24-8-4-3-7-23(24)30)17-27(34)33-15-5-6-21(33)18-39-22-12-10-20(11-13-22)28(35)38-2/h3-4,7-14,16,21H,5-6,15,17-18H2,1-2H3,(H2,31,32,36)/t21-/m0/s1
InChIKeyOWURFXZYBACBEH-NRFANRHFSA-N
XLogP5.39
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.03
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 23512003
methyl 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-phenylpyrrolidin-2-yl]methoxy]benzoate
CID 23511850
3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 20738095
dimethyl 4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylate
CID 86595077
methyl 4-[[(3aR,4R,6aS)-5-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy]benzoate
CID 20737844
ethyl 3-methoxy-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 91051404
methyl 4-[3-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]-1-(4-methoxycarbonylphenoxy)-2-oxo-1-pyrrolidin-1-ylpropoxy]benzoate
CID 69332859
4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid
CID 23512093
4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl-methylamino]cyclohexane-1-carboxylic acid
CID 20738145
methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-2-fluoropyrrolidin-2-yl]methoxy]benzoate
CID 69332906
methyl 4-[[(2S)-1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoate
CID 69333190
4-[[(2S,5S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,4S)-1-[2-[4-[(2,6-dimethylphenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]benzoic acid;4-[[(2S,5S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-5-methylpyrrolidin-2-yl]methoxy]benzoic acid
CID 159277020

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate (CID 20737837) is methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate is COC(=O)c1ccc(OC[C@@H]2CCCN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Cl)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate?
The InChIKey is OWURFXZYBACBEH-NRFANRHFSA-N. The full InChI is InChI=1S/C29H30ClN3O6/c1-37-26-16-19(9-14-25(26)32-29(36)31-24-8-4-3-7-23(24)30)17-27(34)33-15-5-6-21(33)18-39-22-12-10-20(11-13-22)28(35)38-2/h3-4,7-14,16,21H,5-6,15,17-18H2,1-2H3,(H2,31,32,36)/t21-/m0/s1.
What are the key properties of methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate?
methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate has a molecular weight of 552.03 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate is sourced from PubChem (CID 20737837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).