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

C38H48F2N6O7 — CID 70069506

IUPACethyl 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
SMILESCCOC(=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1cccnc1.CN[C@@H](CC(C)C)C(=O)NC(=O)[C@H](C)NC(=O)Cc1ccccc1
InChIInChI=1S/C20H21F2N3O4.C18H27N3O3/c1-3-29-20(28)18(14-5-4-6-23-11-14)25-19(27)12(2)24-17(26)9-13-7-15(21)10-16(22)8-13;1-12(2)10-15(19-4)18(24)21-17(23)13(3)20-16(22)11-14-8-6-5-7-9-14/h4-8,10-12,18H,3,9H2,1-2H3,(H,24,26)(H,25,27);5-9,12-13,15,19H,10-11H2,1-4H3,(H,20,22)(H,21,23,24)/t12-,18?;13-,15-/m00/s1
InChIKeyPTUAWQGXSXAHFX-HQNUFGTPSA-N
MW738.83 g/mol
LogP2.84
Rot. Bonds16

About 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

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 (PubChem CID 70069506) has the molecular formula C38H48F2N6O7 and a molecular weight of 738.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID70069506
Molecular FormulaC38H48F2N6O7
Molecular Weight738.83 g/mol
Exact Mass738.36
IUPAC Nameethyl 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
SMILESCCOC(=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1cccnc1.CN[C@@H](CC(C)C)C(=O)NC(=O)[C@H](C)NC(=O)Cc1ccccc1
InChIInChI=1S/C20H21F2N3O4.C18H27N3O3/c1-3-29-20(28)18(14-5-4-6-23-11-14)25-19(27)12(2)24-17(26)9-13-7-15(21)10-16(22)8-13;1-12(2)10-15(19-4)18(24)21-17(23)13(3)20-16(22)11-14-8-6-5-7-9-14/h4-8,10-12,18H,3,9H2,1-2H3,(H,24,26)(H,25,27);5-9,12-13,15,19H,10-11H2,1-4H3,(H,20,22)(H,21,23,24)/t12-,18?;13-,15-/m00/s1
InChIKeyPTUAWQGXSXAHFX-HQNUFGTPSA-N
XLogP2.84
TPSA184.69 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.83
LogP ≤ 52.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 142643268
methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 10452973
tert-butyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-2-phenylacetate
CID 2956
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
ethyl 2-[(2-pyridin-3-ylacetyl)amino]propanoate
CID 62690912
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid
CID 174418138
(2S)-2-[[2-(4-fluorophenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)propanamide
CID 110347875
benzyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 10162841
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetate
CID 10180421
(2S)-N-[(2R)-2-amino-2-phenylacetyl]-2-[[2-(3-fluorophenyl)acetyl]amino]propanamide
CID 140999621
tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate
CID 139880900
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetate
CID 22894860

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)c1cccnc1.CN[C@@H](CC(C)C)C(=O)NC(=O)[C@H](C)NC(=O)Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is PTUAWQGXSXAHFX-HQNUFGTPSA-N. The full InChI is InChI=1S/C20H21F2N3O4.C18H27N3O3/c1-3-29-20(28)18(14-5-4-6-23-11-14)25-19(27)12(2)24-17(26)9-13-7-15(21)10-16(22)8-13;1-12(2)10-15(19-4)18(24)21-17(23)13(3)20-16(22)11-14-8-6-5-7-9-14/h4-8,10-12,18H,3,9H2,1-2H3,(H,24,26)(H,25,27);5-9,12-13,15,19H,10-11H2,1-4H3,(H,20,22)(H,21,23,24)/t12-,18?;13-,15-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 738.83 g/mol, XLogP of 2.84, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70069506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).