3-[[(2S)-2-(N-[1-oxo-1-[(3-oxo-3aH-2-benzofuran-1-yl)oxy]-3-(4-phenylphenyl)propan-2-yl]-4-phenylanilino)propanoyl]amino]propanoic acid

C41H36N2O7 — CID 70412639

IUPAC3-[[(2S)-2-(N-[1-oxo-1-[(3-oxo-3aH-2-benzofuran-1-yl)oxy]-3-(4-phenylphenyl)propan-2-yl]-4-phenylanilino)propanoyl]amino]propanoic acid
SMILESC[C@@H](C(=O)NCCC(=O)O)N(c1ccc(-c2ccccc2)cc1)C(Cc1ccc(-c2ccccc2)cc1)C(=O)OC1=C2C=CC=CC2C(=O)O1
InChIInChI=1S/C41H36N2O7/c1-27(38(46)42-25-24-37(44)45)43(33-22-20-32(21-23-33)30-12-6-3-7-13-30)36(26-28-16-18-31(19-17-28)29-10-4-2-5-11-29)40(48)50-41-35-15-9-8-14-34(35)39(47)49-41/h2-23,27,34,36H,24-26H2,1H3,(H,42,46)(H,44,45)/t27-,34?,36?/m0/s1
InChIKeyIQQGXZVCMKVUMO-POAIYXKNSA-N
MW668.75 g/mol
LogP6.47
Rot. Bonds13

About 3-[[(2S)-2-(N-[1-oxo-1-[(3-oxo-3aH-2-benzofuran-1-yl)oxy]-3-(4-phenylphenyl)propan-2-yl]-4-phenylanilino)propanoyl]amino]propanoic acid

3-[[(2S)-2-(N-[1-oxo-1-[(3-oxo-3aH-2-benzofuran-1-yl)oxy]-3-(4-phenylphenyl)propan-2-yl]-4-phenylanilino)propanoyl]amino]propanoic acid (PubChem CID 70412639) has the molecular formula C41H36N2O7 and a molecular weight of 668.75 g/mol. Its IUPAC name is 3-[[(2S)-2-(N-[1-oxo-1-[(3-oxo-3aH-2-benzofuran-1-yl)oxy]-3-(4-phenylphenyl)propan-2-yl]-4-phenylanilino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-(N-[1-oxo-1-[(3-oxo-3aH-2-benzofuran-1-yl)oxy]-3-(4-phenylphenyl)propan-2-yl]-4-phenylanilino)propanoyl]amino]propanoic acid
PubChem CID70412639
Molecular FormulaC41H36N2O7
Molecular Weight668.75 g/mol
Exact Mass668.25
IUPAC Name3-[[(2S)-2-(N-[1-oxo-1-[(3-oxo-3aH-2-benzofuran-1-yl)oxy]-3-(4-phenylphenyl)propan-2-yl]-4-phenylanilino)propanoyl]amino]propanoic acid
SMILESC[C@@H](C(=O)NCCC(=O)O)N(c1ccc(-c2ccccc2)cc1)C(Cc1ccc(-c2ccccc2)cc1)C(=O)OC1=C2C=CC=CC2C(=O)O1
InChIInChI=1S/C41H36N2O7/c1-27(38(46)42-25-24-37(44)45)43(33-22-20-32(21-23-33)30-12-6-3-7-13-30)36(26-28-16-18-31(19-17-28)29-10-4-2-5-11-29)40(48)50-41-35-15-9-8-14-34(35)39(47)49-41/h2-23,27,34,36H,24-26H2,1H3,(H,42,46)(H,44,45)/t27-,34?,36?/m0/s1
InChIKeyIQQGXZVCMKVUMO-POAIYXKNSA-N
XLogP6.47
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[(2S)-2-(N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]anilino)propanoyl]amino]propanoic acid
CID 54523844
3-[[3-(4-phenylphenyl)-2-[N-(phosphonomethyl)anilino]propanoyl]amino]propanoic acid
CID 70053612
3-[[(2S)-2-[methyl(1-phosphonoethyl)amino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 70051825
3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 70053893
3-[[(2S)-3-(4-phenylphenyl)-2-(phosphonomethylarsanyl)propanoyl]amino]propanoic acid
CID 173256295
3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18604342
3-[[3-(4-phenylphenyl)-2-[[phenyl(phosphono)methyl]amino]propanoyl]amino]propanoic acid
CID 19094339
3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 173057185
4-[[5-ethoxy-5-oxo-4-[(4-phenylphenyl)methyl]pentyl]amino]-4-oxobutanoic acid
CID 11856049
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
CID 59607550
3-[[(2R)-2-benzyl-3-methylbutanoyl]amino]propanoic acid
CID 124682272
3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 10100895

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(N-[1-oxo-1-[(3-oxo-3aH-2-benzofuran-1-yl)oxy]-3-(4-phenylphenyl)propan-2-yl]-4-phenylanilino)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-(N-[1-oxo-1-[(3-oxo-3aH-2-benzofuran-1-yl)oxy]-3-(4-phenylphenyl)propan-2-yl]-4-phenylanilino)propanoyl]amino]propanoic acid (CID 70412639) is 3-[[(2S)-2-(N-[1-oxo-1-[(3-oxo-3aH-2-benzofuran-1-yl)oxy]-3-(4-phenylphenyl)propan-2-yl]-4-phenylanilino)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-(N-[1-oxo-1-[(3-oxo-3aH-2-benzofuran-1-yl)oxy]-3-(4-phenylphenyl)propan-2-yl]-4-phenylanilino)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-(N-[1-oxo-1-[(3-oxo-3aH-2-benzofuran-1-yl)oxy]-3-(4-phenylphenyl)propan-2-yl]-4-phenylanilino)propanoyl]amino]propanoic acid is C[C@@H](C(=O)NCCC(=O)O)N(c1ccc(-c2ccccc2)cc1)C(Cc1ccc(-c2ccccc2)cc1)C(=O)OC1=C2C=CC=CC2C(=O)O1.
What is the InChIKey of 3-[[(2S)-2-(N-[1-oxo-1-[(3-oxo-3aH-2-benzofuran-1-yl)oxy]-3-(4-phenylphenyl)propan-2-yl]-4-phenylanilino)propanoyl]amino]propanoic acid?
The InChIKey is IQQGXZVCMKVUMO-POAIYXKNSA-N. The full InChI is InChI=1S/C41H36N2O7/c1-27(38(46)42-25-24-37(44)45)43(33-22-20-32(21-23-33)30-12-6-3-7-13-30)36(26-28-16-18-31(19-17-28)29-10-4-2-5-11-29)40(48)50-41-35-15-9-8-14-34(35)39(47)49-41/h2-23,27,34,36H,24-26H2,1H3,(H,42,46)(H,44,45)/t27-,34?,36?/m0/s1.
What are the key properties of 3-[[(2S)-2-(N-[1-oxo-1-[(3-oxo-3aH-2-benzofuran-1-yl)oxy]-3-(4-phenylphenyl)propan-2-yl]-4-phenylanilino)propanoyl]amino]propanoic acid?
3-[[(2S)-2-(N-[1-oxo-1-[(3-oxo-3aH-2-benzofuran-1-yl)oxy]-3-(4-phenylphenyl)propan-2-yl]-4-phenylanilino)propanoyl]amino]propanoic acid has a molecular weight of 668.75 g/mol, XLogP of 6.47, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(N-[1-oxo-1-[(3-oxo-3aH-2-benzofuran-1-yl)oxy]-3-(4-phenylphenyl)propan-2-yl]-4-phenylanilino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 70412639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).