(2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid

C34H34N2O7 — CID 67333226

IUPAC(2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid
SMILESCOc1cc(CN(C(=O)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)[C@@H](CCC(N)=O)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C34H34N2O7/c1-41-29-19-22(20-30(42-2)32(29)43-3)21-36(28(34(39)40)17-18-31(35)37)33(38)27-15-13-26(14-16-27)25-11-9-24(10-12-25)23-7-5-4-6-8-23/h4-16,19-20,28H,17-18,21H2,1-3H3,(H2,35,37)(H,39,40)/t28-/m0/s1
InChIKeyVLPNLFCVDWWVHA-NDEPHWFRSA-N
MW582.65 g/mol
LogP5.41
Rot. Bonds13

About (2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid

(2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid (PubChem CID 67333226) has the molecular formula C34H34N2O7 and a molecular weight of 582.65 g/mol. Its IUPAC name is (2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid
PubChem CID67333226
Molecular FormulaC34H34N2O7
Molecular Weight582.65 g/mol
Exact Mass582.24
IUPAC Name(2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid
SMILESCOc1cc(CN(C(=O)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)[C@@H](CCC(N)=O)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C34H34N2O7/c1-41-29-19-22(20-30(42-2)32(29)43-3)21-36(28(34(39)40)17-18-31(35)37)33(38)27-15-13-26(14-16-27)25-11-9-24(10-12-25)23-7-5-4-6-8-23/h4-16,19-20,28H,17-18,21H2,1-3H3,(H2,35,37)(H,39,40)/t28-/m0/s1
InChIKeyVLPNLFCVDWWVHA-NDEPHWFRSA-N
XLogP5.41
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.65
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-5-amino-2-[[4-(3,4-dimethoxyphenyl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 91440093
N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 90854315
(2S)-5-amino-2-[benzyl-[4-(3-oxo-3-phenylprop-1-enyl)benzoyl]amino]-5-oxopentanoic acid
CID 91104183
methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 71905565
6-oxo-4-phenyl-6-(3,4,5-trimethoxyphenyl)hexanamide;hydrochloride
CID 67699495
[(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3,4-dimethoxyphenyl)benzoate
CID 87360332
4-(2-amino-2-oxoethoxy)-N-benzyl-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 30100434
N-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]-4-phenylbenzamide
CID 36936630
[(2S)-5-amino-5-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanoyl] 4-(3-fluoro-4-methylphenyl)benzoate
CID 87361179
(4S)-5-amino-5-oxo-4-[(4-phenylbenzoyl)-[(3-thiophen-2-ylphenyl)methyl]amino]pentanoic acid
CID 69016770
(4S)-5-amino-4-[[4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]benzoyl]-[(3-methylphenyl)methyl]amino]-5-oxopentanoic acid
CID 67333871
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-(1-phenylethyl)benzamide
CID 42695710

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid (CID 67333226) is (2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid is COc1cc(CN(C(=O)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)[C@@H](CCC(N)=O)C(=O)O)cc(OC)c1OC.
What is the InChIKey of (2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid?
The InChIKey is VLPNLFCVDWWVHA-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H34N2O7/c1-41-29-19-22(20-30(42-2)32(29)43-3)21-36(28(34(39)40)17-18-31(35)37)33(38)27-15-13-26(14-16-27)25-11-9-24(10-12-25)23-7-5-4-6-8-23/h4-16,19-20,28H,17-18,21H2,1-3H3,(H2,35,37)(H,39,40)/t28-/m0/s1.
What are the key properties of (2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid?
(2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid has a molecular weight of 582.65 g/mol, XLogP of 5.41, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid is sourced from PubChem (CID 67333226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).