benzyl 1-[2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate

C32H36N2O5 — CID 91928590

IUPACbenzyl 1-[2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CN1CCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C32H36N2O5/c1-2-38-31(36)21-28(20-24-15-17-27(18-16-24)26-12-7-4-8-13-26)33-30(35)22-34-19-9-14-29(34)32(37)39-23-25-10-5-3-6-11-25/h3-8,10-13,15-18,28-29H,2,9,14,19-23H2,1H3,(H,33,35)/t28-,29?/m1/s1
InChIKeyOJLKRIOELUJWQN-FICMROCWSA-N
MW528.65 g/mol
LogP4.54
Rot. Bonds12

About benzyl 1-[2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate

benzyl 1-[2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate (PubChem CID 91928590) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is benzyl 1-[2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate
PubChem CID91928590
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Namebenzyl 1-[2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CN1CCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C32H36N2O5/c1-2-38-31(36)21-28(20-24-15-17-27(18-16-24)26-12-7-4-8-13-26)33-30(35)22-34-19-9-14-29(34)32(37)39-23-25-10-5-3-6-11-25/h3-8,10-13,15-18,28-29H,2,9,14,19-23H2,1H3,(H,33,35)/t28-,29?/m1/s1
InChIKeyOJLKRIOELUJWQN-FICMROCWSA-N
XLogP4.54
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(Phenylmethoxy)carbonyl]-L-phenylalanyl-L-proline methyl ester
CID 11090880
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
Carbobenzyloxyglycylglycyl-L-proline benzyl ester
CID 297813
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 14887235
methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-5-amino-2-[methyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 71453880
(S)-2-{[(2S,4R)-1-((S)-2-{(S)-2-[(R)-2-((S)-2-Acetylamino-3-carboxy-propionylamino)-4-carboxy-butyrylamino]-2-cyclohexyl-acetylamino}-3-methyl-butyryl)-4-(naphthalen-2-ylmethoxy)-pyrrolidine-2-carbonyl]-amino}-pentanoic acid
CID 481437
methyl 1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-L-prolyl-beta-phenyl-L-phenylalaninate
CID 23657865
(4-phenylphenyl)methyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate
CID 46881206
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(benzyloxycarbonylamino)-4-oxo-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoate
CID 464506
ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate
CID 10839401
H-Ser-Asn-Val-Bip-Ala-OBn
CID 14211521

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-[2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate (CID 91928590) is benzyl 1-[2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-[2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-[2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate is CCOC(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CN1CCCC1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-[2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate?
The InChIKey is OJLKRIOELUJWQN-FICMROCWSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-2-38-31(36)21-28(20-24-15-17-27(18-16-24)26-12-7-4-8-13-26)33-30(35)22-34-19-9-14-29(34)32(37)39-23-25-10-5-3-6-11-25/h3-8,10-13,15-18,28-29H,2,9,14,19-23H2,1H3,(H,33,35)/t28-,29?/m1/s1.
What are the key properties of benzyl 1-[2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate?
benzyl 1-[2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 4.54, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91928590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).