(2S)-2-amino-1-[(2S)-2-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one

C37H46FN3O3 — CID 173145174

IUPAC(2S)-2-amino-1-[(2S)-2-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESCCCC(O)(c1cccc(F)c1-c1cccc(CC)c1)C1CCCN(C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccccc2)C1
InChIInChI=1S/C37H46FN3O3/c1-3-20-37(44,30-17-9-18-31(38)34(30)28-15-8-14-26(4-2)23-28)29-16-10-21-40(25-29)36(43)33-19-11-22-41(33)35(42)32(39)24-27-12-6-5-7-13-27/h5-9,12-15,17-18,23,29,32-33,44H,3-4,10-11,16,19-22,24-25,39H2,1-2H3/t29?,32-,33-,37?/m0/s1
InChIKeyATWORMILTXDFLB-IOFMDDNDSA-N
MW599.79 g/mol
LogP5.84
Rot. Bonds10

About (2S)-2-amino-1-[(2S)-2-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one

(2S)-2-amino-1-[(2S)-2-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 173145174) has the molecular formula C37H46FN3O3 and a molecular weight of 599.79 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-2-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
PubChem CID173145174
Molecular FormulaC37H46FN3O3
Molecular Weight599.79 g/mol
Exact Mass599.35
IUPAC Name(2S)-2-amino-1-[(2S)-2-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESCCCC(O)(c1cccc(F)c1-c1cccc(CC)c1)C1CCCN(C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccccc2)C1
InChIInChI=1S/C37H46FN3O3/c1-3-20-37(44,30-17-9-18-31(38)34(30)28-15-8-14-26(4-2)23-28)29-16-10-21-40(25-29)36(43)33-19-11-22-41(33)35(42)32(39)24-27-12-6-5-7-13-27/h5-9,12-15,17-18,23,29,32-33,44H,3-4,10-11,16,19-22,24-25,39H2,1-2H3/t29?,32-,33-,37?/m0/s1
InChIKeyATWORMILTXDFLB-IOFMDDNDSA-N
XLogP5.84
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.79
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-amino-5-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-5-oxopentanamide
CID 173104754
[4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone
CID 173145113
[(4S)-4-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid
CID 68785976
methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate
CID 24758129
[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(3-piperidin-2-ylpropanoyl)piperidin-3-yl]butyl]carbamic acid
CID 68762979
1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol
CID 143558326
[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate
CID 68723721
[(1R,2R)-2-amino-2-methylcyclopropyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 71164117
[(4S)-4-[1-[(3R)-4-amino-3-(4-chlorophenyl)butanoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamic acid
CID 68781924
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
methyl N-[4-[1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 68516145

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-2-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S)-2-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 173145174) is (2S)-2-amino-1-[(2S)-2-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S)-2-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one is CCCC(O)(c1cccc(F)c1-c1cccc(CC)c1)C1CCCN(C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccccc2)C1.
What is the InChIKey of (2S)-2-amino-1-[(2S)-2-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is ATWORMILTXDFLB-IOFMDDNDSA-N. The full InChI is InChI=1S/C37H46FN3O3/c1-3-20-37(44,30-17-9-18-31(38)34(30)28-15-8-14-26(4-2)23-28)29-16-10-21-40(25-29)36(43)33-19-11-22-41(33)35(42)32(39)24-27-12-6-5-7-13-27/h5-9,12-15,17-18,23,29,32-33,44H,3-4,10-11,16,19-22,24-25,39H2,1-2H3/t29?,32-,33-,37?/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S)-2-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
(2S)-2-amino-1-[(2S)-2-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 599.79 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-2-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 173145174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).