(2S)-N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide

C36H40F2N4O4 — CID 46879297

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C36H40F2N4O4/c1-24(2)20-30(41-36(46)32-14-9-19-42(32)33(43)18-15-25-10-5-3-6-11-25)35(45)40-31(21-26-12-7-4-8-13-26)34(44)39-23-27-16-17-28(37)22-29(27)38/h3-8,10-13,15-18,22,24,30-32H,9,14,19-21,23H2,1-2H3,(H,39,44)(H,40,45)(H,41,46)/b18-15+/t30-,31-,32-/m0/s1
InChIKeyWBYCQSHRGXJFNX-VDRCVOBUSA-N
MW630.74 g/mol
LogP4.54
Rot. Bonds13

About (2S)-N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 46879297) has the molecular formula C36H40F2N4O4 and a molecular weight of 630.74 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide
PubChem CID46879297
Molecular FormulaC36H40F2N4O4
Molecular Weight630.74 g/mol
Exact Mass630.30
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C36H40F2N4O4/c1-24(2)20-30(41-36(46)32-14-9-19-42(32)33(43)18-15-25-10-5-3-6-11-25)35(45)40-31(21-26-12-7-4-8-13-26)34(44)39-23-27-16-17-28(37)22-29(27)38/h3-8,10-13,15-18,22,24,30-32H,9,14,19-21,23H2,1-2H3,(H,39,44)(H,40,45)(H,41,46)/b18-15+/t30-,31-,32-/m0/s1
InChIKeyWBYCQSHRGXJFNX-VDRCVOBUSA-N
XLogP4.54
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.74
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide (CID 46879297) is (2S)-N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(F)cc1F.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is WBYCQSHRGXJFNX-VDRCVOBUSA-N. The full InChI is InChI=1S/C36H40F2N4O4/c1-24(2)20-30(41-36(46)32-14-9-19-42(32)33(43)18-15-25-10-5-3-6-11-25)35(45)40-31(21-26-12-7-4-8-13-26)34(44)39-23-27-16-17-28(37)22-29(27)38/h3-8,10-13,15-18,22,24,30-32H,9,14,19-21,23H2,1-2H3,(H,39,44)(H,40,45)(H,41,46)/b18-15+/t30-,31-,32-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 630.74 g/mol, XLogP of 4.54, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46879297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).