methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(2,2-diphenylethyl)pyrrolidine-2-carboxylate

C29H32N2O5 — CID 45488484

IUPACmethyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(2,2-diphenylethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2OC)CN1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32N2O5/c1-34-23-14-15-24(27(17-23)35-2)28(32)30-22-16-26(29(33)36-3)31(18-22)19-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15,17,22,25-26H,16,18-19H2,1-3H3,(H,30,32)/t22-,26+/m1/s1
InChIKeyJTRHAKMHFWXSFY-GJZUVCINSA-N
MW488.58 g/mol
LogP3.88
Rot. Bonds9

About methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(2,2-diphenylethyl)pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(2,2-diphenylethyl)pyrrolidine-2-carboxylate (PubChem CID 45488484) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(2,2-diphenylethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(2,2-diphenylethyl)pyrrolidine-2-carboxylate
PubChem CID45488484
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Namemethyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(2,2-diphenylethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2OC)CN1CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32N2O5/c1-34-23-14-15-24(27(17-23)35-2)28(32)30-22-16-26(29(33)36-3)31(18-22)19-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15,17,22,25-26H,16,18-19H2,1-3H3,(H,30,32)/t22-,26+/m1/s1
InChIKeyJTRHAKMHFWXSFY-GJZUVCINSA-N
XLogP3.88
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(2,2-diphenylethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(2,2-diphenylethyl)pyrrolidine-2-carboxylate (CID 45488484) is methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(2,2-diphenylethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(2,2-diphenylethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(2,2-diphenylethyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2OC)CN1CC(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(2,2-diphenylethyl)pyrrolidine-2-carboxylate?
The InChIKey is JTRHAKMHFWXSFY-GJZUVCINSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-34-23-14-15-24(27(17-23)35-2)28(32)30-22-16-26(29(33)36-3)31(18-22)19-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15,17,22,25-26H,16,18-19H2,1-3H3,(H,30,32)/t22-,26+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(2,2-diphenylethyl)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(2,2-diphenylethyl)pyrrolidine-2-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(2,2-diphenylethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 45488484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).