methyl (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[(1-ethoxy-4-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate

C31H39F3N4O6 — CID 53353874

IUPACmethyl (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[(1-ethoxy-4-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCOCC(CC(=O)c1ccccc1)N[C@@H](C)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)OC
InChIInChI=1S/C31H39F3N4O6/c1-4-44-17-23(14-28(39)19-8-6-5-7-9-19)36-18(2)30(41)38-16-22(13-27(38)31(42)43-3)37-29(40)12-21(35)10-20-11-25(33)26(34)15-24(20)32/h5-9,11,15,18,21-23,27,36H,4,10,12-14,16-17,35H2,1-3H3,(H,37,40)/t18-,21+,22-,23?,27-/m0/s1
InChIKeyIZPJJKCYFJQMJD-FAMUULJXSA-N
MW620.67 g/mol
LogP2.28
Rot. Bonds15

About methyl (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[(1-ethoxy-4-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[(1-ethoxy-4-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 53353874) has the molecular formula C31H39F3N4O6 and a molecular weight of 620.67 g/mol. Its IUPAC name is methyl (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[(1-ethoxy-4-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[(1-ethoxy-4-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID53353874
Molecular FormulaC31H39F3N4O6
Molecular Weight620.67 g/mol
Exact Mass620.28
IUPAC Namemethyl (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[(1-ethoxy-4-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCOCC(CC(=O)c1ccccc1)N[C@@H](C)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)OC
InChIInChI=1S/C31H39F3N4O6/c1-4-44-17-23(14-28(39)19-8-6-5-7-9-19)36-18(2)30(41)38-16-22(13-27(38)31(42)43-3)37-29(40)12-21(35)10-20-11-25(33)26(34)15-24(20)32/h5-9,11,15,18,21-23,27,36H,4,10,12-14,16-17,35H2,1-3H3,(H,37,40)/t18-,21+,22-,23?,27-/m0/s1
InChIKeyIZPJJKCYFJQMJD-FAMUULJXSA-N
XLogP2.28
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.67
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[(1-ethoxy-4-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[(1-ethoxy-4-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[(1-ethoxy-4-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate (CID 53353874) is methyl (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[(1-ethoxy-4-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[(1-ethoxy-4-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[(1-ethoxy-4-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate is CCOCC(CC(=O)c1ccccc1)N[C@@H](C)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[(1-ethoxy-4-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is IZPJJKCYFJQMJD-FAMUULJXSA-N. The full InChI is InChI=1S/C31H39F3N4O6/c1-4-44-17-23(14-28(39)19-8-6-5-7-9-19)36-18(2)30(41)38-16-22(13-27(38)31(42)43-3)37-29(40)12-21(35)10-20-11-25(33)26(34)15-24(20)32/h5-9,11,15,18,21-23,27,36H,4,10,12-14,16-17,35H2,1-3H3,(H,37,40)/t18-,21+,22-,23?,27-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[(1-ethoxy-4-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[(1-ethoxy-4-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 620.67 g/mol, XLogP of 2.28, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[(1-ethoxy-4-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 53353874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).