benzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate

C29H30N2O6 — CID 155884642

IUPACbenzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
SMILESO=C(CCC(=O)OCc1ccccc1)CNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H30N2O6/c32-25(16-17-27(33)36-20-23-12-6-2-7-13-23)19-30-28(34)26(18-22-10-4-1-5-11-22)31-29(35)37-21-24-14-8-3-9-15-24/h1-15,26H,16-21H2,(H,30,34)(H,31,35)
InChIKeyGMVRKYBBLZHTBC-UHFFFAOYSA-N
MW502.57 g/mol
LogP3.73
Rot. Bonds13

About benzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate

benzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate (PubChem CID 155884642) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is benzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
PubChem CID155884642
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Namebenzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
SMILESO=C(CCC(=O)OCc1ccccc1)CNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H30N2O6/c32-25(16-17-27(33)36-20-23-12-6-2-7-13-23)19-30-28(34)26(18-22-10-4-1-5-11-22)31-29(35)37-21-24-14-8-3-9-15-24/h1-15,26H,16-21H2,(H,30,34)(H,31,35)
InChIKeyGMVRKYBBLZHTBC-UHFFFAOYSA-N
XLogP3.73
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate
CID 155884612
benzyl N-[(2S)-1-oxo-1-[[2-oxo-3-(phenylmethoxymethoxy)propyl]amino]-3-phenylpropan-2-yl]carbamate
CID 10505220
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425
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
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-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate
CID 72699260
[[2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino] benzoate
CID 16760356
2-[[2-[[2-[[2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 172874798
benzyl N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate;dihydroxy(oxo)phosphanium
CID 70147740

Frequently Asked Questions

What is the IUPAC name of benzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?
The IUPAC name of benzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate (CID 155884642) is benzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate.
What is the SMILES notation for benzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?
The canonical SMILES for benzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate is O=C(CCC(=O)OCc1ccccc1)CNC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?
The InChIKey is GMVRKYBBLZHTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6/c32-25(16-17-27(33)36-20-23-12-6-2-7-13-23)19-30-28(34)26(18-22-10-4-1-5-11-22)31-29(35)37-21-24-14-8-3-9-15-24/h1-15,26H,16-21H2,(H,30,34)(H,31,35).
What are the key properties of benzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?
benzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate has a molecular weight of 502.57 g/mol, XLogP of 3.73, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate is sourced from PubChem (CID 155884642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).