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

C29H30N2O6 — CID 72699260

IUPAC[2-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OCC(=O)CNC(=O)C(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)
InChIKeyAQOWGWWWJOBAEL-UHFFFAOYSA-N
MW502.57 g/mol
LogP3.68
Rot. Bonds11

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

[2-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate (PubChem CID 72699260) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is [2-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate
PubChem CID72699260
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Name[2-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OCC(=O)CNC(=O)C(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)
InChIKeyAQOWGWWWJOBAEL-UHFFFAOYSA-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

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

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Related Compounds

benzyl N-[(2S)-1-oxo-1-[[2-oxo-3-(phenylmethoxymethoxy)propyl]amino]-3-phenylpropan-2-yl]carbamate
CID 10505220
benzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 155884642
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
4-[[7-(2,6-dimethylbenzoyl)oxy-6-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl]amino]-4-oxobutanoic acid
CID 130345425
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425
benzyl N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]carbamate
CID 2973242
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
benzyl N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate;dihydroxy(oxo)phosphanium
CID 70147740
[[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino] benzoate
CID 16760356

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate?
The IUPAC name of [2-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate (CID 72699260) is [2-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate.
What is the SMILES notation for [2-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate?
The canonical SMILES for [2-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate is Cc1cccc(C)c1C(=O)OCC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [2-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate?
The InChIKey is AQOWGWWWJOBAEL-UHFFFAOYSA-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).
What are the key properties of [2-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate?
[2-oxo-3-[[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-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate is sourced from PubChem (CID 72699260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).