ethyl 1-[3-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-3-oxopropyl]piperidine-4-carboxylate

C39H51N3O5 — CID 68914381

IUPACethyl 1-[3-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-3-oxopropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCC(=O)N2C[C@H](CN(C(=O)OC(C)(C)C)[C@H](C)c3cccc4ccccc34)[C@@H](c3ccccc3)C2)CC1
InChIInChI=1S/C39H51N3O5/c1-6-46-37(44)31-19-22-40(23-20-31)24-21-36(43)41-25-32(35(27-41)30-13-8-7-9-14-30)26-42(38(45)47-39(3,4)5)28(2)33-18-12-16-29-15-10-11-17-34(29)33/h7-18,28,31-32,35H,6,19-27H2,1-5H3/t28-,32-,35-/m1/s1
InChIKeyVFQGKVCYFMKDLM-XERJKYMNSA-N
MW641.85 g/mol
LogP7.05
Rot. Bonds10

About ethyl 1-[3-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-3-oxopropyl]piperidine-4-carboxylate

ethyl 1-[3-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-3-oxopropyl]piperidine-4-carboxylate (PubChem CID 68914381) has the molecular formula C39H51N3O5 and a molecular weight of 641.85 g/mol. Its IUPAC name is ethyl 1-[3-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-3-oxopropyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-3-oxopropyl]piperidine-4-carboxylate
PubChem CID68914381
Molecular FormulaC39H51N3O5
Molecular Weight641.85 g/mol
Exact Mass641.38
IUPAC Nameethyl 1-[3-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-3-oxopropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCC(=O)N2C[C@H](CN(C(=O)OC(C)(C)C)[C@H](C)c3cccc4ccccc34)[C@@H](c3ccccc3)C2)CC1
InChIInChI=1S/C39H51N3O5/c1-6-46-37(44)31-19-22-40(23-20-31)24-21-36(43)41-25-32(35(27-41)30-13-8-7-9-14-30)26-42(38(45)47-39(3,4)5)28(2)33-18-12-16-29-15-10-11-17-34(29)33/h7-18,28,31-32,35H,6,19-27H2,1-5H3/t28-,32-,35-/m1/s1
InChIKeyVFQGKVCYFMKDLM-XERJKYMNSA-N
XLogP7.05
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.85
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[3-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-3-oxopropyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[(3R,4S)-1-(imidazole-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 86628546
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate
CID 59178521
6-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]pyridine-2-carboxylic acid
CID 66905933
methyl 4-[[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]methyl]benzoate
CID 68913897
ethyl 7-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-7-oxoheptanoate
CID 68914376
tert-butyl N-[(4-benzylpyrrolidin-3-yl)methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 91529598
tert-butyl N-[[4-(3-fluorophenyl)piperidin-3-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 59178632
[(3R,4S)-1-[4-(methylsulfonylcarbamoyl)benzoyl]-4-phenylpyrrolidin-3-yl]methyl-[(1R)-1-naphthalen-1-ylethyl]carbamic acid
CID 68914664
tert-butyl N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-N-[(3-phenylpiperidin-4-yl)methyl]carbamate
CID 59178694
ethyl 1-[3-[2-methylpropanoyl(1-phenylethyl)amino]propanoyl]piperidine-4-carboxylate
CID 42703172
ethyl 1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]piperidine-4-carboxylate
CID 70200252
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-diethyl-5-oxopentanamide
CID 120742950

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-3-oxopropyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-3-oxopropyl]piperidine-4-carboxylate (CID 68914381) is ethyl 1-[3-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-3-oxopropyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-3-oxopropyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-3-oxopropyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCC(=O)N2C[C@H](CN(C(=O)OC(C)(C)C)[C@H](C)c3cccc4ccccc34)[C@@H](c3ccccc3)C2)CC1.
What is the InChIKey of ethyl 1-[3-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-3-oxopropyl]piperidine-4-carboxylate?
The InChIKey is VFQGKVCYFMKDLM-XERJKYMNSA-N. The full InChI is InChI=1S/C39H51N3O5/c1-6-46-37(44)31-19-22-40(23-20-31)24-21-36(43)41-25-32(35(27-41)30-13-8-7-9-14-30)26-42(38(45)47-39(3,4)5)28(2)33-18-12-16-29-15-10-11-17-34(29)33/h7-18,28,31-32,35H,6,19-27H2,1-5H3/t28-,32-,35-/m1/s1.
What are the key properties of ethyl 1-[3-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-3-oxopropyl]piperidine-4-carboxylate?
ethyl 1-[3-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-3-oxopropyl]piperidine-4-carboxylate has a molecular weight of 641.85 g/mol, XLogP of 7.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(3R,4S)-3-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-3-oxopropyl]piperidine-4-carboxylate is sourced from PubChem (CID 68914381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).