benzyl N-[(2R)-1-[(2S)-2-[(2S)-2-formylpyrrolidin-1-ium-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate

C28H34N3O5+ — CID 173249945

IUPACbenzyl N-[(2R)-1-[(2S)-2-[(2S)-2-formylpyrrolidin-1-ium-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[NH+]1CCC[C@H]1C=O
InChIInChI=1S/C28H33N3O5/c1-29(28(35)36-20-22-12-6-3-7-13-22)25(18-21-10-4-2-5-11-21)27(34)31-17-9-15-24(31)26(33)30-16-8-14-23(30)19-32/h2-7,10-13,19,23-25H,8-9,14-18,20H2,1H3/p+1/t23-,24-,25+/m0/s1
InChIKeyXYPFZICPMZHUAN-CCDWMCETSA-O
MW492.60 g/mol
LogP1.63
Rot. Bonds8

About benzyl N-[(2R)-1-[(2S)-2-[(2S)-2-formylpyrrolidin-1-ium-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate

benzyl N-[(2R)-1-[(2S)-2-[(2S)-2-formylpyrrolidin-1-ium-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate (PubChem CID 173249945) has the molecular formula C28H34N3O5+ and a molecular weight of 492.60 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[(2S)-2-[(2S)-2-formylpyrrolidin-1-ium-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[(2S)-2-[(2S)-2-formylpyrrolidin-1-ium-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
PubChem CID173249945
Molecular FormulaC28H34N3O5+
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC Namebenzyl N-[(2R)-1-[(2S)-2-[(2S)-2-formylpyrrolidin-1-ium-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[NH+]1CCC[C@H]1C=O
InChIInChI=1S/C28H33N3O5/c1-29(28(35)36-20-22-12-6-3-7-13-22)25(18-21-10-4-2-5-11-21)27(34)31-17-9-15-24(31)26(33)30-16-8-14-23(30)19-32/h2-7,10-13,19,23-25H,8-9,14-18,20H2,1H3/p+1/t23-,24-,25+/m0/s1
InChIKeyXYPFZICPMZHUAN-CCDWMCETSA-O
XLogP1.63
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 173249573
cyclohexylazanium;(2S)-1-[(2S)-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 139642157
(2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54428617
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 10437174
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 14189345
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 96554000
1-[3-[methyl(phenylmethoxycarbonyl)amino]propanoyl]piperidine-2-carboxylic acid
CID 166316891
benzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 10485658
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[(2S)-2-[(2S)-2-formylpyrrolidin-1-ium-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(2R)-1-[(2S)-2-[(2S)-2-formylpyrrolidin-1-ium-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate (CID 173249945) is benzyl N-[(2R)-1-[(2S)-2-[(2S)-2-formylpyrrolidin-1-ium-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[(2S)-2-[(2S)-2-formylpyrrolidin-1-ium-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(2R)-1-[(2S)-2-[(2S)-2-formylpyrrolidin-1-ium-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[NH+]1CCC[C@H]1C=O.
What is the InChIKey of benzyl N-[(2R)-1-[(2S)-2-[(2S)-2-formylpyrrolidin-1-ium-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate?
The InChIKey is XYPFZICPMZHUAN-CCDWMCETSA-O. The full InChI is InChI=1S/C28H33N3O5/c1-29(28(35)36-20-22-12-6-3-7-13-22)25(18-21-10-4-2-5-11-21)27(34)31-17-9-15-24(31)26(33)30-16-8-14-23(30)19-32/h2-7,10-13,19,23-25H,8-9,14-18,20H2,1H3/p+1/t23-,24-,25+/m0/s1.
What are the key properties of benzyl N-[(2R)-1-[(2S)-2-[(2S)-2-formylpyrrolidin-1-ium-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate?
benzyl N-[(2R)-1-[(2S)-2-[(2S)-2-formylpyrrolidin-1-ium-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate has a molecular weight of 492.60 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[(2S)-2-[(2S)-2-formylpyrrolidin-1-ium-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 173249945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).