(2R)-2-(benzhydrylamino)-2-[1-benzyl-5-methyl-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]butanoic acid

C41H40N2O4 — CID 174933916

IUPAC(2R)-2-(benzhydrylamino)-2-[1-benzyl-5-methyl-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]butanoic acid
SMILESCC[C@](NC(c1ccccc1)c1ccccc1)(C(=O)O)C1(OCc2ccccc2C)C(=O)N(Cc2ccccc2)c2ccc(C)cc21
InChIInChI=1S/C41H40N2O4/c1-4-40(39(45)46,42-37(32-19-10-6-11-20-32)33-21-12-7-13-22-33)41(47-28-34-23-15-14-16-30(34)3)35-26-29(2)24-25-36(35)43(38(41)44)27-31-17-8-5-9-18-31/h5-26,37,42H,4,27-28H2,1-3H3,(H,45,46)/t40-,41?/m0/s1
InChIKeyNKROZJIIJWIKEV-KCXVWBLISA-N
MW624.78 g/mol
LogP7.87
Rot. Bonds12

About (2R)-2-(benzhydrylamino)-2-[1-benzyl-5-methyl-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]butanoic acid

(2R)-2-(benzhydrylamino)-2-[1-benzyl-5-methyl-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]butanoic acid (PubChem CID 174933916) has the molecular formula C41H40N2O4 and a molecular weight of 624.78 g/mol. Its IUPAC name is (2R)-2-(benzhydrylamino)-2-[1-benzyl-5-methyl-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-(benzhydrylamino)-2-[1-benzyl-5-methyl-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]butanoic acid
PubChem CID174933916
Molecular FormulaC41H40N2O4
Molecular Weight624.78 g/mol
Exact Mass624.30
IUPAC Name(2R)-2-(benzhydrylamino)-2-[1-benzyl-5-methyl-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]butanoic acid
SMILESCC[C@](NC(c1ccccc1)c1ccccc1)(C(=O)O)C1(OCc2ccccc2C)C(=O)N(Cc2ccccc2)c2ccc(C)cc21
InChIInChI=1S/C41H40N2O4/c1-4-40(39(45)46,42-37(32-19-10-6-11-20-32)33-21-12-7-13-22-33)41(47-28-34-23-15-14-16-30(34)3)35-26-29(2)24-25-36(35)43(38(41)44)27-31-17-8-5-9-18-31/h5-26,37,42H,4,27-28H2,1-3H3,(H,45,46)/t40-,41?/m0/s1
InChIKeyNKROZJIIJWIKEV-KCXVWBLISA-N
XLogP7.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(benzhydrylamino)-2-[1-methyl-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]butanoic acid
CID 174800557
2-(benzhydrylamino)-2-[1-benzyl-2-oxo-3-(thiophen-2-ylmethoxy)indol-3-yl]butanoic acid
CID 174800568
ethyl 2-(benzhydrylamino)-2-[1-benzyl-5-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate
CID 174800563
ethyl (2S)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-6-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate
CID 174933907
tert-butyl N-[(3R)-1-benzyl-3-cyano-5-methyl-2-oxoindol-3-yl]carbamate
CID 71658099
2-(1-benzyl-3,5-dimethyl-2-oxoindol-3-yl)acetonitrile
CID 102395058
1-benzyl-3-hydroxy-5-methyl-3-[(E)-1-phenylprop-1-enyl]indol-2-one
CID 132571208
(3R)-3-amino-1-benzyl-5-methyl-3-(2-phenylethynyl)indol-2-one
CID 57379529
CID 132544016
CID 132544016
1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 162398531
methyl (2S,3S,4S)-4-anilino-1'-benzyl-5'-methyl-2'-oxospiro[3,4-dihydro-1H-quinoline-2,3'-indole]-3-carboxylate
CID 102359524
(3R)-1-[(2-chlorophenyl)methyl]-3-hydroxy-5-methyl-3-(2-oxopropyl)indol-2-one
CID 7444630

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzhydrylamino)-2-[1-benzyl-5-methyl-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]butanoic acid?
The IUPAC name of (2R)-2-(benzhydrylamino)-2-[1-benzyl-5-methyl-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]butanoic acid (CID 174933916) is (2R)-2-(benzhydrylamino)-2-[1-benzyl-5-methyl-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]butanoic acid.
What is the SMILES notation for (2R)-2-(benzhydrylamino)-2-[1-benzyl-5-methyl-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]butanoic acid?
The canonical SMILES for (2R)-2-(benzhydrylamino)-2-[1-benzyl-5-methyl-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]butanoic acid is CC[C@](NC(c1ccccc1)c1ccccc1)(C(=O)O)C1(OCc2ccccc2C)C(=O)N(Cc2ccccc2)c2ccc(C)cc21.
What is the InChIKey of (2R)-2-(benzhydrylamino)-2-[1-benzyl-5-methyl-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]butanoic acid?
The InChIKey is NKROZJIIJWIKEV-KCXVWBLISA-N. The full InChI is InChI=1S/C41H40N2O4/c1-4-40(39(45)46,42-37(32-19-10-6-11-20-32)33-21-12-7-13-22-33)41(47-28-34-23-15-14-16-30(34)3)35-26-29(2)24-25-36(35)43(38(41)44)27-31-17-8-5-9-18-31/h5-26,37,42H,4,27-28H2,1-3H3,(H,45,46)/t40-,41?/m0/s1.
What are the key properties of (2R)-2-(benzhydrylamino)-2-[1-benzyl-5-methyl-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]butanoic acid?
(2R)-2-(benzhydrylamino)-2-[1-benzyl-5-methyl-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]butanoic acid has a molecular weight of 624.78 g/mol, XLogP of 7.87, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzhydrylamino)-2-[1-benzyl-5-methyl-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]butanoic acid is sourced from PubChem (CID 174933916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).