[[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino] benzoate

C26H25N3O6 — CID 16760356

IUPAC[[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino] benzoate
SMILESO=C(CNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)NOC(=O)c1ccccc1
InChIInChI=1S/C26H25N3O6/c30-23(29-35-25(32)21-14-8-3-9-15-21)17-27-24(31)22(16-19-10-4-1-5-11-19)28-26(33)34-18-20-12-6-2-7-13-20/h1-15,22H,16-18H2,(H,27,31)(H,28,33)(H,29,30)
InChIKeyOXFHSXOSIKNPIA-UHFFFAOYSA-N
MW475.50 g/mol
LogP2.53
Rot. Bonds9

About [[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino] benzoate

[[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino] benzoate (PubChem CID 16760356) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is [[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino] benzoate.

Molecular Properties

Compound Name[[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino] benzoate
PubChem CID16760356
Molecular FormulaC26H25N3O6
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Name[[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino] benzoate
SMILESO=C(CNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)NOC(=O)c1ccccc1
InChIInChI=1S/C26H25N3O6/c30-23(29-35-25(32)21-14-8-3-9-15-21)17-27-24(31)22(16-19-10-4-1-5-11-19)28-26(33)34-18-20-12-6-2-7-13-20/h1-15,22H,16-18H2,(H,27,31)(H,28,33)(H,29,30)
InChIKeyOXFHSXOSIKNPIA-UHFFFAOYSA-N
XLogP2.53
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
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-1-[(1-oxo-1,3-diphenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamate
CID 12968144
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 155884642
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
benzyl N-[(2S)-1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]carbamate
CID 15488851
2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid
CID 15719313
benzyl N-[(2S)-1-oxo-1-[[2-oxo-3-(phenylmethoxymethoxy)propyl]amino]-3-phenylpropan-2-yl]carbamate
CID 10505220
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245

Frequently Asked Questions

What is the IUPAC name of [[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino] benzoate?
The IUPAC name of [[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino] benzoate (CID 16760356) is [[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino] benzoate.
What is the SMILES notation for [[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino] benzoate?
The canonical SMILES for [[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino] benzoate is O=C(CNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)NOC(=O)c1ccccc1.
What is the InChIKey of [[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino] benzoate?
The InChIKey is OXFHSXOSIKNPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6/c30-23(29-35-25(32)21-14-8-3-9-15-21)17-27-24(31)22(16-19-10-4-1-5-11-19)28-26(33)34-18-20-12-6-2-7-13-20/h1-15,22H,16-18H2,(H,27,31)(H,28,33)(H,29,30).
What are the key properties of [[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino] benzoate?
[[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino] benzoate has a molecular weight of 475.50 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino] benzoate is sourced from PubChem (CID 16760356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).