methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate

C28H30N2O5 — CID 26347300

IUPACmethyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)CN1Cc1cccc(OC)c1OC
InChIInChI=1S/C28H30N2O5/c1-33-25-15-9-12-20(26(25)34-2)17-30-18-21(16-24(30)28(32)35-3)29-27(31)23-14-8-7-13-22(23)19-10-5-4-6-11-19/h4-15,21,24H,16-18H2,1-3H3,(H,29,31)/t21-,24+/m1/s1
InChIKeyDTZVBCDXAURJQH-QPPBQGQZSA-N
MW474.56 g/mol
LogP3.92
Rot. Bonds8

About methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate (PubChem CID 26347300) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
PubChem CID26347300
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Namemethyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)CN1Cc1cccc(OC)c1OC
InChIInChI=1S/C28H30N2O5/c1-33-25-15-9-12-20(26(25)34-2)17-30-18-21(16-24(30)28(32)35-3)29-27(31)23-14-8-7-13-22(23)19-10-5-4-6-11-19/h4-15,21,24H,16-18H2,1-3H3,(H,29,31)/t21-,24+/m1/s1
InChIKeyDTZVBCDXAURJQH-QPPBQGQZSA-N
XLogP3.92
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 26331398
methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42366473
methyl (2S,4R)-4-[(2-phenylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 42190962
methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate
CID 45198298
methyl (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate
CID 26325960
methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate
CID 45169679
methyl (2S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 45489266
methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 42463304
methyl (2S,4R)-4-hydroxy-1-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]pyrrolidine-2-carboxylate
CID 46992000
methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
CID 42501369
methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate
CID 42381725
(2S,4S)-N-ethyl-4-[(2-phenylbenzoyl)amino]-1-prop-2-enylpyrrolidine-2-carboxamide
CID 72890005

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate (CID 26347300) is methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)CN1Cc1cccc(OC)c1OC.
What is the InChIKey of methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is DTZVBCDXAURJQH-QPPBQGQZSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-33-25-15-9-12-20(26(25)34-2)17-30-18-21(16-24(30)28(32)35-3)29-27(31)23-14-8-7-13-22(23)19-10-5-4-6-11-19/h4-15,21,24H,16-18H2,1-3H3,(H,29,31)/t21-,24+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 26347300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).