methyl 4-[[(2S)-1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoate

C38H41BrN4O8S — CID 69333190

IUPACmethyl 4-[[(2S)-1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@H]2CC(NS(=O)(=O)c3c(C)cc(C)cc3C)CN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Br)c(OC)c2)cc1
InChIInChI=1S/C38H41BrN4O8S/c1-23-16-24(2)36(25(3)17-23)52(47,48)42-28-20-29(22-51-30-13-11-27(12-14-30)37(45)50-5)43(21-28)35(44)19-26-10-15-33(34(18-26)49-4)41-38(46)40-32-9-7-6-8-31(32)39/h6-18,28-29,42H,19-22H2,1-5H3,(H2,40,41,46)/t28?,29-/m0/s1
InChIKeyCGXHWEAYRKGRPJ-XIJSCUBXSA-N
MW793.74 g/mol
LogP6.38
Rot. Bonds12

About methyl 4-[[(2S)-1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoate

methyl 4-[[(2S)-1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoate (PubChem CID 69333190) has the molecular formula C38H41BrN4O8S and a molecular weight of 793.74 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoate
PubChem CID69333190
Molecular FormulaC38H41BrN4O8S
Molecular Weight793.74 g/mol
Exact Mass792.18
IUPAC Namemethyl 4-[[(2S)-1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@@H]2CC(NS(=O)(=O)c3c(C)cc(C)cc3C)CN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Br)c(OC)c2)cc1
InChIInChI=1S/C38H41BrN4O8S/c1-23-16-24(2)36(25(3)17-23)52(47,48)42-28-20-29(22-51-30-13-11-27(12-14-30)37(45)50-5)43(21-28)35(44)19-26-10-15-33(34(18-26)49-4)41-38(46)40-32-9-7-6-8-31(32)39/h6-18,28-29,42H,19-22H2,1-5H3,(H2,40,41,46)/t28?,29-/m0/s1
InChIKeyCGXHWEAYRKGRPJ-XIJSCUBXSA-N
XLogP6.38
TPSA152.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.74
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[(2S)-1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoate with MolForge

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Related Compounds

4-[[(2S,4S)-1-propanoyl-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid
CID 71207235
methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 20737837
4-[[1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methoxy]benzoic acid
CID 23512165
4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid
CID 23512093
methyl 4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-5-phenylpyrrolidin-2-yl]methoxy]benzoate
CID 23511850
dimethyl 4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylate
CID 86595077
4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 23512003
4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 23647828
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
tert-butyl (2S,4S)-2-[(2-methoxycarbonylphenoxy)methyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 86595079
2-[[4-fluoro-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid
CID 142658213
ethyl 3-methoxy-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 91051404

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoate?
The IUPAC name of 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) is methyl 4-[[(2S)-1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[(2S)-1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoate is COC(=O)c1ccc(OC[C@@H]2CC(NS(=O)(=O)c3c(C)cc(C)cc3C)CN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Br)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[[(2S)-1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoate?
The InChIKey is CGXHWEAYRKGRPJ-XIJSCUBXSA-N. The full InChI is InChI=1S/C38H41BrN4O8S/c1-23-16-24(2)36(25(3)17-23)52(47,48)42-28-20-29(22-51-30-13-11-27(12-14-30)37(45)50-5)43(21-28)35(44)19-26-10-15-33(34(18-26)49-4)41-38(46)40-32-9-7-6-8-31(32)39/h6-18,28-29,42H,19-22H2,1-5H3,(H2,40,41,46)/t28?,29-/m0/s1.
What are the key properties of methyl 4-[[(2S)-1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoate?
methyl 4-[[(2S)-1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoate has a molecular weight of 793.74 g/mol, XLogP of 6.38, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoate is sourced from PubChem (CID 69333190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).