5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-iodo-N,5-dimethylhexanamide

C36H46FIN4O4 — CID 89233466

IUPAC5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-iodo-N,5-dimethylhexanamide
SMILESCN(C(=O)C(I)CCC(C)(C)N)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1
InChIInChI=1S/C36H46FIN4O4/c1-36(2,39)18-15-30(38)33(44)40(3)31(23-25-9-12-26-7-5-6-8-27(26)21-25)34(45)41(4)32(22-24-10-13-28(37)14-11-24)35(46)42-19-16-29(43)17-20-42/h5-14,21,29-32,43H,15-20,22-23,39H2,1-4H3/t30?,31-,32-/m1/s1
InChIKeyHFPHIZUJFGOJCY-YPHBKRNWSA-N
MW744.69 g/mol
LogP4.72
Rot. Bonds12

About 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-iodo-N,5-dimethylhexanamide

5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-iodo-N,5-dimethylhexanamide (PubChem CID 89233466) has the molecular formula C36H46FIN4O4 and a molecular weight of 744.69 g/mol. Its IUPAC name is 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-iodo-N,5-dimethylhexanamide.

Molecular Properties

Compound Name5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-iodo-N,5-dimethylhexanamide
PubChem CID89233466
Molecular FormulaC36H46FIN4O4
Molecular Weight744.69 g/mol
Exact Mass744.25
IUPAC Name5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-iodo-N,5-dimethylhexanamide
SMILESCN(C(=O)C(I)CCC(C)(C)N)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1
InChIInChI=1S/C36H46FIN4O4/c1-36(2,39)18-15-30(38)33(44)40(3)31(23-25-9-12-26-7-5-6-8-27(26)21-25)34(45)41(4)32(22-24-10-13-28(37)14-11-24)35(46)42-19-16-29(43)17-20-42/h5-14,21,29-32,43H,15-20,22-23,39H2,1-4H3/t30?,31-,32-/m1/s1
InChIKeyHFPHIZUJFGOJCY-YPHBKRNWSA-N
XLogP4.72
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.69
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-iodo-N,5-dimethylhexanamide?
The IUPAC name of 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-iodo-N,5-dimethylhexanamide (CID 89233466) is 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-iodo-N,5-dimethylhexanamide.
What is the SMILES notation for 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-iodo-N,5-dimethylhexanamide?
The canonical SMILES for 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-iodo-N,5-dimethylhexanamide is CN(C(=O)C(I)CCC(C)(C)N)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1.
What is the InChIKey of 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-iodo-N,5-dimethylhexanamide?
The InChIKey is HFPHIZUJFGOJCY-YPHBKRNWSA-N. The full InChI is InChI=1S/C36H46FIN4O4/c1-36(2,39)18-15-30(38)33(44)40(3)31(23-25-9-12-26-7-5-6-8-27(26)21-25)34(45)41(4)32(22-24-10-13-28(37)14-11-24)35(46)42-19-16-29(43)17-20-42/h5-14,21,29-32,43H,15-20,22-23,39H2,1-4H3/t30?,31-,32-/m1/s1.
What are the key properties of 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-iodo-N,5-dimethylhexanamide?
5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-iodo-N,5-dimethylhexanamide has a molecular weight of 744.69 g/mol, XLogP of 4.72, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(2R)-1-[[(2R)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-iodo-N,5-dimethylhexanamide is sourced from PubChem (CID 89233466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).