ethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride

C32H44Cl2F2N4O5S — CID 158353438

IUPACethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride
SMILESCCOC(=O)C(C#N)CC[C@@H](N)c1ccc(F)cc1.CCOC(=O)C(C#N)CC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C18H25FN2O3S.C14H17FN2O2.2ClH/c1-5-24-17(22)14(12-20)8-11-16(21-25(23)18(2,3)4)13-6-9-15(19)10-7-13;1-2-19-14(18)11(9-16)5-8-13(17)10-3-6-12(15)7-4-10;;/h6-7,9-10,14,16,21H,5,8,11H2,1-4H3;3-4,6-7,11,13H,2,5,8,17H2,1H3;2*1H/t14?,16-,25-;11?,13-;;/m11../s1
InChIKeyXRBUASXVLXUBGD-HZCDKJDBSA-N
MW705.70 g/mol
LogP6.55
Rot. Bonds14

About ethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride

ethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride (PubChem CID 158353438) has the molecular formula C32H44Cl2F2N4O5S and a molecular weight of 705.70 g/mol. Its IUPAC name is ethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride.

Molecular Properties

Compound Nameethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride
PubChem CID158353438
Molecular FormulaC32H44Cl2F2N4O5S
Molecular Weight705.70 g/mol
Exact Mass704.24
IUPAC Nameethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride
SMILESCCOC(=O)C(C#N)CC[C@@H](N)c1ccc(F)cc1.CCOC(=O)C(C#N)CC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C18H25FN2O3S.C14H17FN2O2.2ClH/c1-5-24-17(22)14(12-20)8-11-16(21-25(23)18(2,3)4)13-6-9-15(19)10-7-13;1-2-19-14(18)11(9-16)5-8-13(17)10-3-6-12(15)7-4-10;;/h6-7,9-10,14,16,21H,5,8,11H2,1-4H3;3-4,6-7,11,13H,2,5,8,17H2,1H3;2*1H/t14?,16-,25-;11?,13-;;/m11../s1
InChIKeyXRBUASXVLXUBGD-HZCDKJDBSA-N
XLogP6.55
TPSA155.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.70
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride?
The IUPAC name of ethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride (CID 158353438) is ethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride.
What is the SMILES notation for ethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride?
The canonical SMILES for ethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride is CCOC(=O)C(C#N)CC[C@@H](N)c1ccc(F)cc1.CCOC(=O)C(C#N)CC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(F)cc1.Cl.Cl.
What is the InChIKey of ethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride?
The InChIKey is XRBUASXVLXUBGD-HZCDKJDBSA-N. The full InChI is InChI=1S/C18H25FN2O3S.C14H17FN2O2.2ClH/c1-5-24-17(22)14(12-20)8-11-16(21-25(23)18(2,3)4)13-6-9-15(19)10-7-13;1-2-19-14(18)11(9-16)5-8-13(17)10-3-6-12(15)7-4-10;;/h6-7,9-10,14,16,21H,5,8,11H2,1-4H3;3-4,6-7,11,13H,2,5,8,17H2,1H3;2*1H/t14?,16-,25-;11?,13-;;/m11../s1.
What are the key properties of ethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride?
ethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride has a molecular weight of 705.70 g/mol, XLogP of 6.55, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-amino-2-cyano-5-(4-fluorophenyl)pentanoate;ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-2-cyano-5-(4-fluorophenyl)pentanoate;dihydrochloride is sourced from PubChem (CID 158353438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).