ethyl (2R,3S)-1-benzoyl-2-benzyl-3-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate

C35H36N2O4 — CID 11249803

IUPACethyl (2R,3S)-1-benzoyl-2-benzyl-3-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)[C@H](CC(=O)N[C@H](C)c2cccc3ccccc23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C35H36N2O4/c1-3-41-34(40)35(24-26-13-6-4-7-14-26)29(21-22-37(35)33(39)28-16-8-5-9-17-28)23-32(38)36-25(2)30-20-12-18-27-15-10-11-19-31(27)30/h4-20,25,29H,3,21-24H2,1-2H3,(H,36,38)/t25-,29+,35-/m1/s1
InChIKeyCAOAREMLQOLXSU-HXVSLEDBSA-N
MW548.68 g/mol
LogP6.11
Rot. Bonds9

About ethyl (2R,3S)-1-benzoyl-2-benzyl-3-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate

ethyl (2R,3S)-1-benzoyl-2-benzyl-3-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate (PubChem CID 11249803) has the molecular formula C35H36N2O4 and a molecular weight of 548.68 g/mol. Its IUPAC name is ethyl (2R,3S)-1-benzoyl-2-benzyl-3-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-1-benzoyl-2-benzyl-3-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate
PubChem CID11249803
Molecular FormulaC35H36N2O4
Molecular Weight548.68 g/mol
Exact Mass548.27
IUPAC Nameethyl (2R,3S)-1-benzoyl-2-benzyl-3-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)[C@H](CC(=O)N[C@H](C)c2cccc3ccccc23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C35H36N2O4/c1-3-41-34(40)35(24-26-13-6-4-7-14-26)29(21-22-37(35)33(39)28-16-8-5-9-17-28)23-32(38)36-25(2)30-20-12-18-27-15-10-11-19-31(27)30/h4-20,25,29H,3,21-24H2,1-2H3,(H,36,38)/t25-,29+,35-/m1/s1
InChIKeyCAOAREMLQOLXSU-HXVSLEDBSA-N
XLogP6.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoate
CID 11157305
(S)-hexyl 2-benzamido-5-(2-(1-benzylpiperidin-4-yl)ethylamino)-5-oxopentanoate
CID 44550725
methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 10101664
(2R)-1-[3-(1-adamantylmethylcarbamoyl)naphthalene-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 11798204
hexyl (2R)-2-benzamido-5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxopentanoate
CID 137652394
L-Proline, 1-(3-((4-amino-2-((2-naphthalenylcarbonyl)amino)-1,4-dioxobutyl)amino)-2-hydroxy-4-phenylbutyl)-, 1,1-dimethylethyl ester, (2R-(2R*,3S*(S*)))-
CID 451725
Phenyl-[(3-phenyl-naphthalene-1-carbonyl)-amino]-acetic acid methyl ester
CID 10430798
Ethyl 2-methyl-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate
CID 46944060
(2R)-5-morpholin-4-yl-2-(naphthalene-2-carbonylamino)-5-oxopentanoic acid
CID 122194913
tert-butyl (2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalene-2-carbonylamino)-4-oxo-butanoyl]amino]-2-hydroxy-4-phenyl-butanoyl]pyrrolidine-2-carboxylate
CID 471551
methyl (2S)-2-[[(3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-4-amino-2-(naphthalene-2-carbonylamino)-4-oxo-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoate
CID 15954052
methyl (2S)-2-[[(2S)-5-amino-2-(naphthalene-2-carbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 177638167

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-1-benzoyl-2-benzyl-3-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-1-benzoyl-2-benzyl-3-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate (CID 11249803) is ethyl (2R,3S)-1-benzoyl-2-benzyl-3-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-1-benzoyl-2-benzyl-3-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-1-benzoyl-2-benzyl-3-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2)[C@H](CC(=O)N[C@H](C)c2cccc3ccccc23)CCN1C(=O)c1ccccc1.
What is the InChIKey of ethyl (2R,3S)-1-benzoyl-2-benzyl-3-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate?
The InChIKey is CAOAREMLQOLXSU-HXVSLEDBSA-N. The full InChI is InChI=1S/C35H36N2O4/c1-3-41-34(40)35(24-26-13-6-4-7-14-26)29(21-22-37(35)33(39)28-16-8-5-9-17-28)23-32(38)36-25(2)30-20-12-18-27-15-10-11-19-31(27)30/h4-20,25,29H,3,21-24H2,1-2H3,(H,36,38)/t25-,29+,35-/m1/s1.
What are the key properties of ethyl (2R,3S)-1-benzoyl-2-benzyl-3-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate?
ethyl (2R,3S)-1-benzoyl-2-benzyl-3-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate has a molecular weight of 548.68 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-1-benzoyl-2-benzyl-3-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11249803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).