3-[[1-[3-(2-aminoethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid

C33H41N3O4 — CID 54119309

IUPAC3-[[1-[3-(2-aminoethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
SMILESCC(C)(C)C(NC(=O)C(CCCc1ccc(-c2ccccc2)cc1)CC(=O)O)C(=O)Nc1cccc(CCN)c1
InChIInChI=1S/C33H41N3O4/c1-33(2,3)30(32(40)35-28-14-8-10-24(21-28)19-20-34)36-31(39)27(22-29(37)38)13-7-9-23-15-17-26(18-16-23)25-11-5-4-6-12-25/h4-6,8,10-12,14-18,21,27,30H,7,9,13,19-20,22,34H2,1-3H3,(H,35,40)(H,36,39)(H,37,38)
InChIKeyNMNBHPGEZQETTC-UHFFFAOYSA-N
MW543.71 g/mol
LogP5.44
Rot. Bonds13

About 3-[[1-[3-(2-aminoethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid

3-[[1-[3-(2-aminoethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid (PubChem CID 54119309) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is 3-[[1-[3-(2-aminoethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid.

Molecular Properties

Compound Name3-[[1-[3-(2-aminoethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
PubChem CID54119309
Molecular FormulaC33H41N3O4
Molecular Weight543.71 g/mol
Exact Mass543.31
IUPAC Name3-[[1-[3-(2-aminoethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
SMILESCC(C)(C)C(NC(=O)C(CCCc1ccc(-c2ccccc2)cc1)CC(=O)O)C(=O)Nc1cccc(CCN)c1
InChIInChI=1S/C33H41N3O4/c1-33(2,3)30(32(40)35-28-14-8-10-24(21-28)19-20-34)36-31(39)27(22-29(37)38)13-7-9-23-15-17-26(18-16-23)25-11-5-4-6-12-25/h4-6,8,10-12,14-18,21,27,30H,7,9,13,19-20,22,34H2,1-3H3,(H,35,40)(H,36,39)(H,37,38)
InChIKeyNMNBHPGEZQETTC-UHFFFAOYSA-N
XLogP5.44
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018124
3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
CID 70183878
3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018149
2-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide
CID 127044680
3-[(1-carboxy-2,2-dimethylpropyl)carbamoyl]-6-(3-methyl-2-phenylphenyl)hexanoic acid
CID 18319239
(2R)-N-benzhydryl-2-[3-(4-phenylphenyl)propyl]butanediamide
CID 141017651
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl]-6-[4-(4-fluorophenyl)phenyl]hexanoic acid
CID 10745725
(2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid
CID 135553896
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate
CID 59875787
3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid
CID 18319193
5-amino-2-methyl-N-(3-phenylphenyl)pentanamide
CID 143299343

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(2-aminoethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid?
The IUPAC name of 3-[[1-[3-(2-aminoethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid (CID 54119309) is 3-[[1-[3-(2-aminoethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid.
What is the SMILES notation for 3-[[1-[3-(2-aminoethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid?
The canonical SMILES for 3-[[1-[3-(2-aminoethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid is CC(C)(C)C(NC(=O)C(CCCc1ccc(-c2ccccc2)cc1)CC(=O)O)C(=O)Nc1cccc(CCN)c1.
What is the InChIKey of 3-[[1-[3-(2-aminoethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid?
The InChIKey is NMNBHPGEZQETTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-33(2,3)30(32(40)35-28-14-8-10-24(21-28)19-20-34)36-31(39)27(22-29(37)38)13-7-9-23-15-17-26(18-16-23)25-11-5-4-6-12-25/h4-6,8,10-12,14-18,21,27,30H,7,9,13,19-20,22,34H2,1-3H3,(H,35,40)(H,36,39)(H,37,38).
What are the key properties of 3-[[1-[3-(2-aminoethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid?
3-[[1-[3-(2-aminoethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid has a molecular weight of 543.71 g/mol, XLogP of 5.44, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(2-aminoethyl)anilino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid is sourced from PubChem (CID 54119309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).