benzyl (2S)-1-[(2S)-2-[[1-(2-ethoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carboxylate

C37H42N2O6 — CID 70122446

IUPACbenzyl (2S)-1-[(2S)-2-[[1-(2-ethoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)CC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)CCCC1
InChIInChI=1S/C37H42N2O6/c1-2-44-33(40)25-37(21-9-10-22-37)36(43)38-31(24-27-17-19-30(20-18-27)29-14-7-4-8-15-29)34(41)39-23-11-16-32(39)35(42)45-26-28-12-5-3-6-13-28/h3-8,12-15,17-20,31-32H,2,9-11,16,21-26H2,1H3,(H,38,43)/t31-,32-/m0/s1
InChIKeyAFTGKXTWIXMRTI-ACHIHNKUSA-N
MW610.75 g/mol
LogP5.63
Rot. Bonds12

About benzyl (2S)-1-[(2S)-2-[[1-(2-ethoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2S)-2-[[1-(2-ethoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 70122446) has the molecular formula C37H42N2O6 and a molecular weight of 610.75 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-2-[[1-(2-ethoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S)-2-[[1-(2-ethoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carboxylate
PubChem CID70122446
Molecular FormulaC37H42N2O6
Molecular Weight610.75 g/mol
Exact Mass610.30
IUPAC Namebenzyl (2S)-1-[(2S)-2-[[1-(2-ethoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)CC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)CCCC1
InChIInChI=1S/C37H42N2O6/c1-2-44-33(40)25-37(21-9-10-22-37)36(43)38-31(24-27-17-19-30(20-18-27)29-14-7-4-8-15-29)34(41)39-23-11-16-32(39)35(42)45-26-28-12-5-3-6-13-28/h3-8,12-15,17-20,31-32H,2,9-11,16,21-26H2,1H3,(H,38,43)/t31-,32-/m0/s1
InChIKeyAFTGKXTWIXMRTI-ACHIHNKUSA-N
XLogP5.63
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S)-1-[(3S)-3-[[1-(2-butoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-4-(4-phenylphenyl)butanoyl]pyrrolidine-2-carboxylate
CID 70122807
benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
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CID 162304517
benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 15385777
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CID 58726234
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
benzyl (2S)-1-[2-[1-(ethoxycarbonylamino)cyclohexyl]acetyl]pyrrolidine-2-carboxylate
CID 91337893
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CID 58726377
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 (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-2-[[1-(2-ethoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2S)-2-[[1-(2-ethoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carboxylate (CID 70122446) is benzyl (2S)-1-[(2S)-2-[[1-(2-ethoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2S)-2-[[1-(2-ethoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2S)-2-[[1-(2-ethoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carboxylate is CCOC(=O)CC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)CCCC1.
What is the InChIKey of benzyl (2S)-1-[(2S)-2-[[1-(2-ethoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is AFTGKXTWIXMRTI-ACHIHNKUSA-N. The full InChI is InChI=1S/C37H42N2O6/c1-2-44-33(40)25-37(21-9-10-22-37)36(43)38-31(24-27-17-19-30(20-18-27)29-14-7-4-8-15-29)34(41)39-23-11-16-32(39)35(42)45-26-28-12-5-3-6-13-28/h3-8,12-15,17-20,31-32H,2,9-11,16,21-26H2,1H3,(H,38,43)/t31-,32-/m0/s1.
What are the key properties of benzyl (2S)-1-[(2S)-2-[[1-(2-ethoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2S)-2-[[1-(2-ethoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 610.75 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S)-2-[[1-(2-ethoxy-2-oxoethyl)cyclopentanecarbonyl]amino]-3-(4-phenylphenyl)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70122446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).