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

C41H48F4N4O9 — CID 70115072

IUPACmethyl (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
SMILESCC=CC[C@H](NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)C(=O)OC.COC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C23H26F2N2O5.C18H22F2N2O4/c1-14(26-21(29)11-16-8-17(24)12-18(25)9-16)23(31)27-19(20(28)13-22(30)32-2)10-15-6-4-3-5-7-15;1-4-5-6-15(18(25)26-3)22-17(24)11(2)21-16(23)9-12-7-13(19)10-14(20)8-12/h3-9,12,14,19-20,28H,10-11,13H2,1-2H3,(H,26,29)(H,27,31);4-5,7-8,10-11,15H,6,9H2,1-3H3,(H,21,23)(H,22,24)/t14-,19-,20-;11-,15-/m00/s1
InChIKeyFBDGEEAGXSWSAQ-RJDXRWLUSA-N
MW816.85 g/mol
LogP3.30
Rot. Bonds18

About 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

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 (PubChem CID 70115072) has the molecular formula C41H48F4N4O9 and a molecular weight of 816.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID70115072
Molecular FormulaC41H48F4N4O9
Molecular Weight816.85 g/mol
Exact Mass816.34
IUPAC Namemethyl (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
SMILESCC=CC[C@H](NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)C(=O)OC.COC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C23H26F2N2O5.C18H22F2N2O4/c1-14(26-21(29)11-16-8-17(24)12-18(25)9-16)23(31)27-19(20(28)13-22(30)32-2)10-15-6-4-3-5-7-15;1-4-5-6-15(18(25)26-3)22-17(24)11(2)21-16(23)9-12-7-13(19)10-14(20)8-12/h3-9,12,14,19-20,28H,10-11,13H2,1-2H3,(H,26,29)(H,27,31);4-5,7-8,10-11,15H,6,9H2,1-3H3,(H,21,23)(H,22,24)/t14-,19-,20-;11-,15-/m00/s1
InChIKeyFBDGEEAGXSWSAQ-RJDXRWLUSA-N
XLogP3.30
TPSA189.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500816.85
LogP ≤ 53.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 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
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid
CID 174418138
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
benzyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22492201
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
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 70568445
methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22491961
methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate
CID 90663668
methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate;hydrobromide
CID 90663667
methyl (2R)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-phenylpropanoate
CID 10672059
2-methylpropyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 142643268

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC=CC[C@H](NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1)C(=O)OC.COC(=O)C[C@H](O)[C@H](Cc1ccccc1)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]hex-4-enoate;methyl (3S,4S)-4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-hydroxy-5-phenylpentanoate?
The InChIKey is FBDGEEAGXSWSAQ-RJDXRWLUSA-N. The full InChI is InChI=1S/C23H26F2N2O5.C18H22F2N2O4/c1-14(26-21(29)11-16-8-17(24)12-18(25)9-16)23(31)27-19(20(28)13-22(30)32-2)10-15-6-4-3-5-7-15;1-4-5-6-15(18(25)26-3)22-17(24)11(2)21-16(23)9-12-7-13(19)10-14(20)8-12/h3-9,12,14,19-20,28H,10-11,13H2,1-2H3,(H,26,29)(H,27,31);4-5,7-8,10-11,15H,6,9H2,1-3H3,(H,21,23)(H,22,24)/t14-,19-,20-;11-,15-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 816.85 g/mol, XLogP of 3.30, 18 rotatable bonds, 5 hydrogen bond donors, and 9 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]hex-4-enoate;methyl (3S,4S)-4-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-hydroxy-5-phenylpentanoate is sourced from PubChem (CID 70115072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).