benzyl (2S)-2-[[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylcarbamoyl]pyrrolidine-1-carboxylate

C29H31N3O5 — CID 92653637

IUPACbenzyl (2S)-2-[[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(NC(=O)[C@@H](c2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H31N3O5/c1-31(28(34)25-14-9-19-32(25)29(35)37-20-21-10-5-3-6-11-21)26(22-12-7-4-8-13-22)27(33)30-23-15-17-24(36-2)18-16-23/h3-8,10-13,15-18,25-26H,9,14,19-20H2,1-2H3,(H,30,33)/t25-,26+/m0/s1
InChIKeyDIWUBADAHCJUNK-IZZNHLLZSA-N
MW501.58 g/mol
LogP4.63
Rot. Bonds8

About benzyl (2S)-2-[[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylcarbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 92653637) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is benzyl (2S)-2-[[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID92653637
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Namebenzyl (2S)-2-[[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(NC(=O)[C@@H](c2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H31N3O5/c1-31(28(34)25-14-9-19-32(25)29(35)37-20-21-10-5-3-6-11-21)26(22-12-7-4-8-13-22)27(33)30-23-15-17-24(36-2)18-16-23/h3-8,10-13,15-18,25-26H,9,14,19-20H2,1-2H3,(H,30,33)/t25-,26+/m0/s1
InChIKeyDIWUBADAHCJUNK-IZZNHLLZSA-N
XLogP4.63
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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benzyl (2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 70050759
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
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CID 12859190
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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylcarbamoyl]pyrrolidine-1-carboxylate (CID 92653637) is benzyl (2S)-2-[[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylcarbamoyl]pyrrolidine-1-carboxylate is COc1ccc(NC(=O)[C@@H](c2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-2-[[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DIWUBADAHCJUNK-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-31(28(34)25-14-9-19-32(25)29(35)37-20-21-10-5-3-6-11-21)26(22-12-7-4-8-13-22)27(33)30-23-15-17-24(36-2)18-16-23/h3-8,10-13,15-18,25-26H,9,14,19-20H2,1-2H3,(H,30,33)/t25-,26+/m0/s1.
What are the key properties of benzyl (2S)-2-[[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylcarbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 501.58 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(1R)-2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 92653637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).