methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-3-ylpropanoate

C40H42F4N6O8 — CID 70068361

IUPACmethyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccn1)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1.COC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/2C20H21F2N3O4/c1-12(24-18(26)9-14-6-15(21)10-16(22)7-14)19(27)25-17(20(28)29-2)8-13-4-3-5-23-11-13;1-12(24-18(26)9-13-7-14(21)10-15(22)8-13)19(27)25-17(20(28)29-2)11-16-5-3-4-6-23-16/h3-7,10-12,17H,8-9H2,1-2H3,(H,24,26)(H,25,27);3-8,10,12,17H,9,11H2,1-2H3,(H,24,26)(H,25,27)/t2*12-,17-/m00/s1
InChIKeyDTXPGCKXUVKESH-JEAQOKPNSA-N
MW810.80 g/mol
LogP2.62
Rot. Bonds16

About methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-3-ylpropanoate

methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 70068361) has the molecular formula C40H42F4N6O8 and a molecular weight of 810.80 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-3-ylpropanoate
PubChem CID70068361
Molecular FormulaC40H42F4N6O8
Molecular Weight810.80 g/mol
Exact Mass810.30
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccn1)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1.COC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/2C20H21F2N3O4/c1-12(24-18(26)9-14-6-15(21)10-16(22)7-14)19(27)25-17(20(28)29-2)8-13-4-3-5-23-11-13;1-12(24-18(26)9-13-7-14(21)10-15(22)8-13)19(27)25-17(20(28)29-2)11-16-5-3-4-6-23-16/h3-7,10-12,17H,8-9H2,1-2H3,(H,24,26)(H,25,27);3-8,10,12,17H,9,11H2,1-2H3,(H,24,26)(H,25,27)/t2*12-,17-/m00/s1
InChIKeyDTXPGCKXUVKESH-JEAQOKPNSA-N
XLogP2.62
TPSA194.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500810.80
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-3-ylpropanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 10162841
methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 10452973
methyl 2-[(2-pyridin-3-ylacetyl)amino]propanoate
CID 62690739
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid
CID 174418138
ethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-pyridin-3-ylacetate;(2S)-4-methyl-2-(methylamino)-N-[(2S)-2-[(2-phenylacetyl)amino]propanoyl]pentanamide
CID 70069506
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 70568445
(2S)-2-[[2-(4-fluorophenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)propanamide
CID 110347875
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate
CID 10180421
ethyl 2-[(2-pyridin-3-ylacetyl)amino]propanoate
CID 62690912
tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate
CID 54258819
methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]hex-4-enoate;methyl (3S,4S)-4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-hydroxy-5-phenylpentanoate
CID 70115072
methyl (2R)-2-[[9-(hydroxyamino)-9-oxononanoyl]amino]-3-pyridin-2-ylpropanoate
CID 25225123

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-3-ylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-3-ylpropanoate (CID 70068361) is methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-3-ylpropanoate is COC(=O)[C@H](Cc1ccccn1)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1.COC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-3-ylpropanoate?
The InChIKey is DTXPGCKXUVKESH-JEAQOKPNSA-N. The full InChI is InChI=1S/2C20H21F2N3O4/c1-12(24-18(26)9-14-6-15(21)10-16(22)7-14)19(27)25-17(20(28)29-2)8-13-4-3-5-23-11-13;1-12(24-18(26)9-13-7-14(21)10-15(22)8-13)19(27)25-17(20(28)29-2)11-16-5-3-4-6-23-16/h3-7,10-12,17H,8-9H2,1-2H3,(H,24,26)(H,25,27);3-8,10,12,17H,9,11H2,1-2H3,(H,24,26)(H,25,27)/t2*12-,17-/m00/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-3-ylpropanoate?
methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 810.80 g/mol, XLogP of 2.62, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 70068361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).