N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid

C42H49F4N5O5 — CID 158293172

IUPACN-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(CCC(C)NCc2ccccc2)cn1.CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C29H34F2N4O2.C13H15F2NO3/c1-3-7-26(34-28(36)16-23-14-24(30)17-25(31)15-23)29(37)35-27-13-12-22(19-33-27)11-10-20(2)32-18-21-8-5-4-6-9-21;1-2-3-11(13(18)19)16-12(17)6-8-4-9(14)7-10(15)5-8/h4-6,8-9,12-15,17,19-20,26,32H,3,7,10-11,16,18H2,1-2H3,(H,34,36)(H,33,35,37);4-5,7,11H,2-3,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyGLPCUNRDHGOBGD-UHFFFAOYSA-N
MW779.88 g/mol
LogP6.81
Rot. Bonds19

About N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid

N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid (PubChem CID 158293172) has the molecular formula C42H49F4N5O5 and a molecular weight of 779.88 g/mol. Its IUPAC name is N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound NameN-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid
PubChem CID158293172
Molecular FormulaC42H49F4N5O5
Molecular Weight779.88 g/mol
Exact Mass779.37
IUPAC NameN-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(CCC(C)NCc2ccccc2)cn1.CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C29H34F2N4O2.C13H15F2NO3/c1-3-7-26(34-28(36)16-23-14-24(30)17-25(31)15-23)29(37)35-27-13-12-22(19-33-27)11-10-20(2)32-18-21-8-5-4-6-9-21;1-2-3-11(13(18)19)16-12(17)6-8-4-9(14)7-10(15)5-8/h4-6,8-9,12-15,17,19-20,26,32H,3,7,10-11,16,18H2,1-2H3,(H,34,36)(H,33,35,37);4-5,7,11H,2-3,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyGLPCUNRDHGOBGD-UHFFFAOYSA-N
XLogP6.81
TPSA149.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.88
LogP ≤ 56.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[3-[(4-methoxyphenyl)methylamino]butyl]-2-pyridinyl]pentanamide
CID 91524277
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(3-hydroxy-3-methylbutyl)-2-pyridinyl]pentanamide
CID 86598098
N-[5-[1-(benzylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 91176467
2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;methyl 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]butanoate
CID 69291762
2-N-benzylpyrazine-2,5-diamine;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid
CID 69292749
N-(5-benzylpyrimidin-2-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 11385090
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(3-oxoprop-1-enyl)-2-pyridinyl]pentanamide
CID 90764008
3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]prop-2-enoic acid
CID 142997608
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(4-oxopentan-2-yl)-2-pyridinyl]pentanamide
CID 11475949
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(1-hydroxyethyl)pyrazin-2-yl]pentanamide
CID 86598115
2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]pyridine-3-carboxamide;5-(trifluoromethyl)pyridin-2-amine
CID 171925727
N-[5-(butylaminomethyl)pyrazin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 86598101

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid?
The IUPAC name of N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid (CID 158293172) is N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid.
What is the SMILES notation for N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid?
The canonical SMILES for N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid is CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(CCC(C)NCc2ccccc2)cn1.CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid?
The InChIKey is GLPCUNRDHGOBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O2.C13H15F2NO3/c1-3-7-26(34-28(36)16-23-14-24(30)17-25(31)15-23)29(37)35-27-13-12-22(19-33-27)11-10-20(2)32-18-21-8-5-4-6-9-21;1-2-3-11(13(18)19)16-12(17)6-8-4-9(14)7-10(15)5-8/h4-6,8-9,12-15,17,19-20,26,32H,3,7,10-11,16,18H2,1-2H3,(H,34,36)(H,33,35,37);4-5,7,11H,2-3,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid?
N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid has a molecular weight of 779.88 g/mol, XLogP of 6.81, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(benzylamino)butyl]-2-pyridinyl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide;2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 158293172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).