(2S)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide

C30H31N3O6 — CID 2717852

IUPAC(2S)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
SMILESCC[C@@](C)(C(=O)Nc1ccc(OC)cc1OC)N(Cc1ccccc1)C(=O)CN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C30H31N3O6/c1-5-30(2,29(37)31-23-16-15-21(38-3)17-25(23)39-4)33(18-20-11-7-6-8-12-20)26(34)19-32-24-14-10-9-13-22(24)27(35)28(32)36/h6-17H,5,18-19H2,1-4H3,(H,31,37)/t30-/m0/s1
InChIKeyRNVFQTKVZFPWHP-PMERELPUSA-N
MW529.59 g/mol
LogP4.07
Rot. Bonds10

About (2S)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide

(2S)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide (PubChem CID 2717852) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
PubChem CID2717852
Molecular FormulaC30H31N3O6
Molecular Weight529.59 g/mol
Exact Mass529.22
IUPAC Name(2S)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
SMILESCC[C@@](C)(C(=O)Nc1ccc(OC)cc1OC)N(Cc1ccccc1)C(=O)CN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C30H31N3O6/c1-5-30(2,29(37)31-23-16-15-21(38-3)17-25(23)39-4)33(18-20-11-7-6-8-12-20)26(34)19-32-24-14-10-9-13-22(24)27(35)28(32)36/h6-17H,5,18-19H2,1-4H3,(H,31,37)/t30-/m0/s1
InChIKeyRNVFQTKVZFPWHP-PMERELPUSA-N
XLogP4.07
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
CID 2717853
N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide
CID 43819725
N-benzyl-N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)acetamide
CID 2717851
2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide
CID 43819493
2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylbutanamide
CID 43819463
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
CID 43820390
2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)acetamide
CID 43819709
N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-2-methylpropanamide
CID 43819875
N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 43819742
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
CID 43820447
(2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 2717855
N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-phenylacetamide
CID 43819769

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide (CID 2717852) is (2S)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide is CC[C@@](C)(C(=O)Nc1ccc(OC)cc1OC)N(Cc1ccccc1)C(=O)CN1C(=O)C(=O)c2ccccc21.
What is the InChIKey of (2S)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide?
The InChIKey is RNVFQTKVZFPWHP-PMERELPUSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-5-30(2,29(37)31-23-16-15-21(38-3)17-25(23)39-4)33(18-20-11-7-6-8-12-20)26(34)19-32-24-14-10-9-13-22(24)27(35)28(32)36/h6-17H,5,18-19H2,1-4H3,(H,31,37)/t30-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide?
(2S)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide has a molecular weight of 529.59 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide is sourced from PubChem (CID 2717852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).