(2S)-5-amino-2-[[4-(3,4-dimethoxyphenyl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid

C30H34N2O6 — CID 91440093

IUPAC(2S)-5-amino-2-[[4-(3,4-dimethoxyphenyl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
SMILESCOc1ccc(-c2ccc(C(=O)N([C@@H](CCC(N)=O)C(=O)O)C(C)(C)Cc3ccccc3)cc2)cc1OC
InChIInChI=1S/C30H34N2O6/c1-30(2,19-20-8-6-5-7-9-20)32(24(29(35)36)15-17-27(31)33)28(34)22-12-10-21(11-13-22)23-14-16-25(37-3)26(18-23)38-4/h5-14,16,18,24H,15,17,19H2,1-4H3,(H2,31,33)(H,35,36)/t24-/m0/s1
InChIKeyLUZMPIGCBFKPDV-DEOSSOPVSA-N
MW518.61 g/mol
LogP4.55
Rot. Bonds12

About (2S)-5-amino-2-[[4-(3,4-dimethoxyphenyl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[4-(3,4-dimethoxyphenyl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid (PubChem CID 91440093) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is (2S)-5-amino-2-[[4-(3,4-dimethoxyphenyl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[4-(3,4-dimethoxyphenyl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
PubChem CID91440093
Molecular FormulaC30H34N2O6
Molecular Weight518.61 g/mol
Exact Mass518.24
IUPAC Name(2S)-5-amino-2-[[4-(3,4-dimethoxyphenyl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
SMILESCOc1ccc(-c2ccc(C(=O)N([C@@H](CCC(N)=O)C(=O)O)C(C)(C)Cc3ccccc3)cc2)cc1OC
InChIInChI=1S/C30H34N2O6/c1-30(2,19-20-8-6-5-7-9-20)32(24(29(35)36)15-17-27(31)33)28(34)22-12-10-21(11-13-22)23-14-16-25(37-3)26(18-23)38-4/h5-14,16,18,24H,15,17,19H2,1-4H3,(H2,31,33)(H,35,36)/t24-/m0/s1
InChIKeyLUZMPIGCBFKPDV-DEOSSOPVSA-N
XLogP4.55
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-5-amino-2-[[4-(5-formylthiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 87359834
(2S)-5-amino-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid
CID 91397907
(2S)-5-amino-2-[[4-(1,3-benzodioxol-5-yl)benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid
CID 90874445
(2S)-5-amino-2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]-[4-(5-chlorothiophen-2-yl)benzoyl]amino]-5-oxopentanoic acid
CID 67332926
(2S)-5-amino-5-oxo-2-[[4-(4-phenylphenyl)benzoyl]-[(3,4,5-trimethoxyphenyl)methyl]amino]pentanoic acid
CID 67333226
(2S)-2-[[4-(5-acetylthiophen-2-yl)benzoyl]-[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-amino-5-oxopentanoic acid
CID 91047350
4-[4-methoxy-3-[(2R)-5-phenylpentan-2-yl]oxyphenyl]benzamide
CID 10500549
2-amino-2-benzyl-1-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-1-one
CID 22019759
4-(3,4-dimethoxyphenyl)benzamide
CID 152593806
(2S)-5-amino-2-(dibenzylamino)-5-oxopentanoic acid
CID 67573864
1-(3,4-dimethoxyphenyl)-2-(dimethylamino)-5-phenylpentan-1-one
CID 69490048
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N-methyl-3-phenylbenzamide
CID 110291255

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[4-(3,4-dimethoxyphenyl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[4-(3,4-dimethoxyphenyl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid (CID 91440093) is (2S)-5-amino-2-[[4-(3,4-dimethoxyphenyl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[4-(3,4-dimethoxyphenyl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[4-(3,4-dimethoxyphenyl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid is COc1ccc(-c2ccc(C(=O)N([C@@H](CCC(N)=O)C(=O)O)C(C)(C)Cc3ccccc3)cc2)cc1OC.
What is the InChIKey of (2S)-5-amino-2-[[4-(3,4-dimethoxyphenyl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid?
The InChIKey is LUZMPIGCBFKPDV-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H34N2O6/c1-30(2,19-20-8-6-5-7-9-20)32(24(29(35)36)15-17-27(31)33)28(34)22-12-10-21(11-13-22)23-14-16-25(37-3)26(18-23)38-4/h5-14,16,18,24H,15,17,19H2,1-4H3,(H2,31,33)(H,35,36)/t24-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[4-(3,4-dimethoxyphenyl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[4-(3,4-dimethoxyphenyl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid has a molecular weight of 518.61 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[4-(3,4-dimethoxyphenyl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 91440093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).