(2S,4R)-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-benzylphenyl)-2-butylhexanoic acid

C36H46N2O4 — CID 10769394

IUPAC(2S,4R)-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-benzylphenyl)-2-butylhexanoic acid
SMILESCCCC[C@@H](C[C@@H](CCc1ccc(Cc2ccccc2)cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C36H46N2O4/c1-5-6-15-30(35(41)42)25-29(23-22-26-18-20-28(21-19-26)24-27-13-9-7-10-14-27)33(39)38-32(36(2,3)4)34(40)37-31-16-11-8-12-17-31/h7-14,16-21,29-30,32H,5-6,15,22-25H2,1-4H3,(H,37,40)(H,38,39)(H,41,42)/t29-,30+,32-/m1/s1
InChIKeyBAOZVZLVHANZCO-PYPSMOBWSA-N
MW570.77 g/mol
LogP7.28
Rot. Bonds15

About (2S,4R)-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-benzylphenyl)-2-butylhexanoic acid

(2S,4R)-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-benzylphenyl)-2-butylhexanoic acid (PubChem CID 10769394) has the molecular formula C36H46N2O4 and a molecular weight of 570.77 g/mol. Its IUPAC name is (2S,4R)-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-benzylphenyl)-2-butylhexanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-benzylphenyl)-2-butylhexanoic acid
PubChem CID10769394
Molecular FormulaC36H46N2O4
Molecular Weight570.77 g/mol
Exact Mass570.35
IUPAC Name(2S,4R)-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-benzylphenyl)-2-butylhexanoic acid
SMILESCCCC[C@@H](C[C@@H](CCc1ccc(Cc2ccccc2)cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C36H46N2O4/c1-5-6-15-30(35(41)42)25-29(23-22-26-18-20-28(21-19-26)24-27-13-9-7-10-14-27)33(39)38-32(36(2,3)4)34(40)37-31-16-11-8-12-17-31/h7-14,16-21,29-30,32H,5-6,15,22-25H2,1-4H3,(H,37,40)(H,38,39)(H,41,42)/t29-,30+,32-/m1/s1
InChIKeyBAOZVZLVHANZCO-PYPSMOBWSA-N
XLogP7.28
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-benzylphenyl)-2-butylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Daglutril
CID 3038505
KC-12615
CID 6918344
Slv-334
CID 11215055
(R)-2-[(S)-1-(3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-phenyl-propylamino]-propionic acid
CID 10478364
(2S)-3-[4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 44351873
(R)-2-[(S)-1-((S)-3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-p-tolyl-propylamino]-propionic acid
CID 44460595
(R)-2-[(S)-1-(3-Methyl-1-phenylcarbamoyl-butylcarbamoyl)-3-(4-propyl-phenyl)-propylamino]-propionic acid
CID 9941370
(S)-2-[(R)-4-Methyl-2-((S)-2-{(R)-4-methyl-2-[(S)-3-phenyl-2-(3-m-tolyl-ureido)-propionylamino]-pentanoylamino}-3-phenyl-propionylamino)-pentanoylamino]-3-phenyl-propionic acid
CID 10463134
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-phenylphenyl)phenyl]hexanoic acid
CID 10507282
(2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbamoyl-propylcarbamoyl)-6-(4-phenethyl-phenyl)-hexanoic acid
CID 10530040
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[4-(methylcarbamoyl)phenyl]phenyl]hexanoic acid
CID 10554727
(2S,4R)-6-[4-(3-aminophenyl)phenyl]-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-butylhexanoic acid
CID 10698311

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-benzylphenyl)-2-butylhexanoic acid?
The IUPAC name of (2S,4R)-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-benzylphenyl)-2-butylhexanoic acid (CID 10769394) is (2S,4R)-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-benzylphenyl)-2-butylhexanoic acid.
What is the SMILES notation for (2S,4R)-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-benzylphenyl)-2-butylhexanoic acid?
The canonical SMILES for (2S,4R)-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-benzylphenyl)-2-butylhexanoic acid is CCCC[C@@H](C[C@@H](CCc1ccc(Cc2ccccc2)cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S,4R)-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-benzylphenyl)-2-butylhexanoic acid?
The InChIKey is BAOZVZLVHANZCO-PYPSMOBWSA-N. The full InChI is InChI=1S/C36H46N2O4/c1-5-6-15-30(35(41)42)25-29(23-22-26-18-20-28(21-19-26)24-27-13-9-7-10-14-27)33(39)38-32(36(2,3)4)34(40)37-31-16-11-8-12-17-31/h7-14,16-21,29-30,32H,5-6,15,22-25H2,1-4H3,(H,37,40)(H,38,39)(H,41,42)/t29-,30+,32-/m1/s1.
What are the key properties of (2S,4R)-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-benzylphenyl)-2-butylhexanoic acid?
(2S,4R)-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-benzylphenyl)-2-butylhexanoic acid has a molecular weight of 570.77 g/mol, XLogP of 7.28, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[(2S)-1-anilino-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(4-benzylphenyl)-2-butylhexanoic acid is sourced from PubChem (CID 10769394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).