methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate

C25H25N3O4 — CID 56672257

IUPACmethyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1
InChIInChI=1S/C25H25N3O4/c1-32-25(31)22(17-19-10-6-3-7-11-19)28-24(30)21(16-18-8-4-2-5-9-18)27-23(29)20-12-14-26-15-13-20/h2-15,21-22H,16-17H2,1H3,(H,27,29)(H,28,30)/t21-,22-/m0/s1
InChIKeySVADSLOMEJRPCN-VXKWHMMOSA-N
MW431.49 g/mol
LogP2.32
Rot. Bonds9

About methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate

methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate (PubChem CID 56672257) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate
PubChem CID56672257
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Namemethyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1
InChIInChI=1S/C25H25N3O4/c1-32-25(31)22(17-19-10-6-3-7-11-19)28-24(30)21(16-18-8-4-2-5-9-18)27-23(29)20-12-14-26-15-13-20/h2-15,21-22H,16-17H2,1H3,(H,27,29)(H,28,30)/t21-,22-/m0/s1
InChIKeySVADSLOMEJRPCN-VXKWHMMOSA-N
XLogP2.32
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate (CID 56672257) is methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1.
What is the InChIKey of methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate?
The InChIKey is SVADSLOMEJRPCN-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-32-25(31)22(17-19-10-6-3-7-11-19)28-24(30)21(16-18-8-4-2-5-9-18)27-23(29)20-12-14-26-15-13-20/h2-15,21-22H,16-17H2,1H3,(H,27,29)(H,28,30)/t21-,22-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate?
methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate has a molecular weight of 431.49 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 56672257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).