benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate

C29H30N2O5 — CID 155936774

IUPACbenzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H30N2O5/c32-27(31-18-10-17-26(31)28(33)35-20-23-13-6-2-7-14-23)25(19-22-11-4-1-5-12-22)30-29(34)36-21-24-15-8-3-9-16-24/h1-9,11-16,25-26H,10,17-21H2,(H,30,34)/t25-,26+/m0/s1
InChIKeyHHKOAZCZBHTIHX-IZZNHLLZSA-N
MW486.57 g/mol
LogP4.26
Rot. Bonds9

About benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate

benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 155936774) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
PubChem CID155936774
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Namebenzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H30N2O5/c32-27(31-18-10-17-26(31)28(33)35-20-23-13-6-2-7-14-23)25(19-22-11-4-1-5-12-22)30-29(34)36-21-24-15-8-3-9-16-24/h1-9,11-16,25-26H,10,17-21H2,(H,30,34)/t25-,26+/m0/s1
InChIKeyHHKOAZCZBHTIHX-IZZNHLLZSA-N
XLogP4.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244
benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 58726225
benzyl (2R)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 162304517
benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 53473369
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CID 15385777
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CID 15484642
(2S)-1-[(2R)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 10433686
benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58726377
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124
(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 102601946
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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate (CID 155936774) is benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate is O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is HHKOAZCZBHTIHX-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H30N2O5/c32-27(31-18-10-17-26(31)28(33)35-20-23-13-6-2-7-14-23)25(19-22-11-4-1-5-12-22)30-29(34)36-21-24-15-8-3-9-16-24/h1-9,11-16,25-26H,10,17-21H2,(H,30,34)/t25-,26+/m0/s1.
What are the key properties of benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate?
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 155936774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).