[2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate

C29H30N2O6 — CID 643623

IUPAC[2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OCC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H30N2O6/c1-20-10-9-11-21(2)26(20)28(34)36-19-24(32)17-30-27(33)25(16-22-12-5-3-6-13-22)31-29(35)37-18-23-14-7-4-8-15-23/h3-15,25H,16-19H2,1-2H3,(H,30,33)(H,31,35)/t25-/m0/s1
InChIKeyAQOWGWWWJOBAEL-VWLOTQADSA-N
MW502.57 g/mol
LogP3.68
Rot. Bonds11

About [2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate

[2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate (PubChem CID 643623) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is [2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate
PubChem CID643623
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Name[2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OCC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H30N2O6/c1-20-10-9-11-21(2)26(20)28(34)36-19-24(32)17-30-27(33)25(16-22-12-5-3-6-13-22)31-29(35)37-18-23-14-7-4-8-15-23/h3-15,25H,16-19H2,1-2H3,(H,30,33)(H,31,35)/t25-/m0/s1
InChIKeyAQOWGWWWJOBAEL-VWLOTQADSA-N
XLogP3.68
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate?
The IUPAC name of [2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate (CID 643623) is [2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate.
What is the SMILES notation for [2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate?
The canonical SMILES for [2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate is Cc1cccc(C)c1C(=O)OCC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate?
The InChIKey is AQOWGWWWJOBAEL-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-20-10-9-11-21(2)26(20)28(34)36-19-24(32)17-30-27(33)25(16-22-12-5-3-6-13-22)31-29(35)37-18-23-14-7-4-8-15-23/h3-15,25H,16-19H2,1-2H3,(H,30,33)(H,31,35)/t25-/m0/s1.
What are the key properties of [2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate?
[2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate has a molecular weight of 502.57 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate is sourced from PubChem (CID 643623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).