methyl 2-[[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]acetate

C25H28N4O7 — CID 46879399

IUPACmethyl 2-[[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1COC(c2ccccc2)=N1
InChIInChI=1S/C25H28N4O7/c1-35-21(31)13-26-22(32)19(14-30)28-23(33)18(12-16-8-4-2-5-9-16)27-24(34)20-15-36-25(29-20)17-10-6-3-7-11-17/h2-11,18-20,30H,12-15H2,1H3,(H,26,32)(H,27,34)(H,28,33)/t18-,19-,20?/m0/s1
InChIKeySISHKPRKYLCHFE-NFBCFJMWSA-N
MW496.52 g/mol
LogP-0.67
Rot. Bonds11

About methyl 2-[[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]acetate

methyl 2-[[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]acetate (PubChem CID 46879399) has the molecular formula C25H28N4O7 and a molecular weight of 496.52 g/mol. Its IUPAC name is methyl 2-[[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]acetate
PubChem CID46879399
Molecular FormulaC25H28N4O7
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC Namemethyl 2-[[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1COC(c2ccccc2)=N1
InChIInChI=1S/C25H28N4O7/c1-35-21(31)13-26-22(32)19(14-30)28-23(33)18(12-16-8-4-2-5-9-16)27-24(34)20-15-36-25(29-20)17-10-6-3-7-11-17/h2-11,18-20,30H,12-15H2,1H3,(H,26,32)(H,27,34)(H,28,33)/t18-,19-,20?/m0/s1
InChIKeySISHKPRKYLCHFE-NFBCFJMWSA-N
XLogP-0.67
TPSA155.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]acetate (CID 46879399) is methyl 2-[[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1COC(c2ccccc2)=N1.
What is the InChIKey of methyl 2-[[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]acetate?
The InChIKey is SISHKPRKYLCHFE-NFBCFJMWSA-N. The full InChI is InChI=1S/C25H28N4O7/c1-35-21(31)13-26-22(32)19(14-30)28-23(33)18(12-16-8-4-2-5-9-16)27-24(34)20-15-36-25(29-20)17-10-6-3-7-11-17/h2-11,18-20,30H,12-15H2,1H3,(H,26,32)(H,27,34)(H,28,33)/t18-,19-,20?/m0/s1.
What are the key properties of methyl 2-[[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]acetate?
methyl 2-[[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]acetate has a molecular weight of 496.52 g/mol, XLogP of -0.67, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-[(2-phenyl-4,5-dihydro-1,3-oxazole-4-carbonyl)amino]propanoyl]amino]propanoyl]amino]acetate is sourced from PubChem (CID 46879399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).