benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[1-(4-methylphenyl)sulfonylindol-5-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate

C34H37N3O7S — CID 134296063

IUPACbenzyl (3R,4S)-3-[2-[ethoxycarbonyl-[1-(4-methylphenyl)sulfonylindol-5-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N(CC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CC)c1ccc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C34H37N3O7S/c1-4-26-20-35(33(39)44-23-25-9-7-6-8-10-25)21-30(26)32(38)22-36(34(40)43-5-2)28-13-16-31-27(19-28)17-18-37(31)45(41,42)29-14-11-24(3)12-15-29/h6-19,26,30H,4-5,20-23H2,1-3H3/t26-,30+/m1/s1
InChIKeyFKYZOGMJYQUZMG-VIZCGCQYSA-N
MW631.75 g/mol
LogP6.01
Rot. Bonds10

About benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[1-(4-methylphenyl)sulfonylindol-5-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate

benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[1-(4-methylphenyl)sulfonylindol-5-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate (PubChem CID 134296063) has the molecular formula C34H37N3O7S and a molecular weight of 631.75 g/mol. Its IUPAC name is benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[1-(4-methylphenyl)sulfonylindol-5-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S)-3-[2-[ethoxycarbonyl-[1-(4-methylphenyl)sulfonylindol-5-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate
PubChem CID134296063
Molecular FormulaC34H37N3O7S
Molecular Weight631.75 g/mol
Exact Mass631.24
IUPAC Namebenzyl (3R,4S)-3-[2-[ethoxycarbonyl-[1-(4-methylphenyl)sulfonylindol-5-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N(CC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CC)c1ccc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C34H37N3O7S/c1-4-26-20-35(33(39)44-23-25-9-7-6-8-10-25)21-30(26)32(38)22-36(34(40)43-5-2)28-13-16-31-27(19-28)17-18-37(31)45(41,42)29-14-11-24(3)12-15-29/h6-19,26,30H,4-5,20-23H2,1-3H3/t26-,30+/m1/s1
InChIKeyFKYZOGMJYQUZMG-VIZCGCQYSA-N
XLogP6.01
TPSA115.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.75
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[1-(4-methylphenyl)sulfonylindol-5-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate 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

benzyl (3R,4R)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate
CID 175675322
benzyl (3R,4S)-3-[4-ethoxy-3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-oxobutanoyl]-4-ethylpyrrolidine-1-carboxylate
CID 135302263
lithium;benzyl (3R,4S)-3-(2-bromoacetyl)-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[dimethyl(oxo)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate;benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate;2-bromo-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine;ethyl carbamate;ethyl 2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]acetate;4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid;(3R,4S)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid;2-methylpropan-2-olate;oxolane
CID 167671500
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
benzyl (3R,4S)-3-[2-[dimethyl(methylidene)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate
CID 169014004
CID 140847052
CID 140847052
3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylic acid
CID 89440095
benzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate
CID 125483175
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 171636863
N,N-dimethyl-1-(4-methylphenyl)sulfonylindole-5-carboxamide
CID 175152929
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[1-(4-methylphenyl)sulfonylindol-5-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[1-(4-methylphenyl)sulfonylindol-5-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate (CID 134296063) is benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[1-(4-methylphenyl)sulfonylindol-5-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[1-(4-methylphenyl)sulfonylindol-5-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[1-(4-methylphenyl)sulfonylindol-5-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate is CCOC(=O)N(CC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CC)c1ccc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[1-(4-methylphenyl)sulfonylindol-5-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate?
The InChIKey is FKYZOGMJYQUZMG-VIZCGCQYSA-N. The full InChI is InChI=1S/C34H37N3O7S/c1-4-26-20-35(33(39)44-23-25-9-7-6-8-10-25)21-30(26)32(38)22-36(34(40)43-5-2)28-13-16-31-27(19-28)17-18-37(31)45(41,42)29-14-11-24(3)12-15-29/h6-19,26,30H,4-5,20-23H2,1-3H3/t26-,30+/m1/s1.
What are the key properties of benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[1-(4-methylphenyl)sulfonylindol-5-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate?
benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[1-(4-methylphenyl)sulfonylindol-5-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate has a molecular weight of 631.75 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[1-(4-methylphenyl)sulfonylindol-5-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134296063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).