2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;methyl 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]butanoate

C36H42F4N4O7 — CID 69291762

IUPAC2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;methyl 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]butanoate
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(C(C)CC(=O)OC)cn1.CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C23H27F2N3O4.C13H15F2NO3/c1-4-5-19(27-21(29)11-15-9-17(24)12-18(25)10-15)23(31)28-20-7-6-16(13-26-20)14(2)8-22(30)32-3;1-2-3-11(13(18)19)16-12(17)6-8-4-9(14)7-10(15)5-8/h6-7,9-10,12-14,19H,4-5,8,11H2,1-3H3,(H,27,29)(H,26,28,31);4-5,7,11H,2-3,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyNJFQQRNTCHMDSO-UHFFFAOYSA-N
MW718.75 g/mol
LogP5.37
Rot. Bonds16

About 2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;methyl 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]butanoate

2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;methyl 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]butanoate (PubChem CID 69291762) has the molecular formula C36H42F4N4O7 and a molecular weight of 718.75 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;methyl 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]butanoate.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;methyl 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]butanoate
PubChem CID69291762
Molecular FormulaC36H42F4N4O7
Molecular Weight718.75 g/mol
Exact Mass718.30
IUPAC Name2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;methyl 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]butanoate
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(C(C)CC(=O)OC)cn1.CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C23H27F2N3O4.C13H15F2NO3/c1-4-5-19(27-21(29)11-15-9-17(24)12-18(25)10-15)23(31)28-20-7-6-16(13-26-20)14(2)8-22(30)32-3;1-2-3-11(13(18)19)16-12(17)6-8-4-9(14)7-10(15)5-8/h6-7,9-10,12-14,19H,4-5,8,11H2,1-3H3,(H,27,29)(H,26,28,31);4-5,7,11H,2-3,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyNJFQQRNTCHMDSO-UHFFFAOYSA-N
XLogP5.37
TPSA163.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.75
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;methyl 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]butanoate with MolForge

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Related Compounds

3-Biphenyl-4-yl-3-{2-[5-(pyridin-2-ylamino)-pentanoylamino]-acetylamino}-propionic acid
CID 10096459
(D-Pyr)-(D-Cys)-Bip-Arg
CID 129012462
(2S)-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
CID 46224858
(2S)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid
CID 122177739
4-{2-Methyl-2-[4-(5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-propionylamino}-adamantane-1-carboxylic acid
CID 11504178
2-[(2-Ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
CID 24872070
2-[(4-Fluoro-2,6-dimethylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
CID 24873345
4-{2-[4-(5-Trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-butyrylamino}-adamantane-1-carboxylic acid
CID 44420285
(2R)-2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
CID 46224859
3-[[2-[4-[(4-Methylpyridin-2-yl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 69863577
methyl (2S)-2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]-2-phenylacetate
CID 90644691
methyl (2R)-2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]-2-phenylacetate
CID 90644692

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;methyl 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]butanoate?
The IUPAC name of 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) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;methyl 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]butanoate.
What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;methyl 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]butanoate?
The canonical SMILES for 2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;methyl 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]butanoate is CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ccc(C(C)CC(=O)OC)cn1.CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of 2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;methyl 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]butanoate?
The InChIKey is NJFQQRNTCHMDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O4.C13H15F2NO3/c1-4-5-19(27-21(29)11-15-9-17(24)12-18(25)10-15)23(31)28-20-7-6-16(13-26-20)14(2)8-22(30)32-3;1-2-3-11(13(18)19)16-12(17)6-8-4-9(14)7-10(15)5-8/h6-7,9-10,12-14,19H,4-5,8,11H2,1-3H3,(H,27,29)(H,26,28,31);4-5,7,11H,2-3,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;methyl 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]butanoate?
2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;methyl 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]butanoate has a molecular weight of 718.75 g/mol, XLogP of 5.37, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoic acid;methyl 3-[6-[2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanoylamino]-3-pyridinyl]butanoate is sourced from PubChem (CID 69291762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).