(2S)-2-[6-amino-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-phenylpropanoic acid

C28H28N4O3 — CID 70278155

IUPAC(2S)-2-[6-amino-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESCc1cc(C)c2c(Cn3c(=O)n([C@@H](Cc4ccccc4)C(=O)O)c4cc(N)ccc43)cn(C)c2c1
InChIInChI=1S/C28H28N4O3/c1-17-11-18(2)26-20(15-30(3)24(26)12-17)16-31-22-10-9-21(29)14-23(22)32(28(31)35)25(27(33)34)13-19-7-5-4-6-8-19/h4-12,14-15,25H,13,16,29H2,1-3H3,(H,33,34)/t25-/m0/s1
InChIKeyBGDDFNDNVUVXDN-VWLOTQADSA-N
MW468.56 g/mol
LogP4.41
Rot. Bonds6

About (2S)-2-[6-amino-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-phenylpropanoic acid

(2S)-2-[6-amino-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 70278155) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is (2S)-2-[6-amino-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[6-amino-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-phenylpropanoic acid
PubChem CID70278155
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name(2S)-2-[6-amino-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-phenylpropanoic acid
SMILESCc1cc(C)c2c(Cn3c(=O)n([C@@H](Cc4ccccc4)C(=O)O)c4cc(N)ccc43)cn(C)c2c1
InChIInChI=1S/C28H28N4O3/c1-17-11-18(2)26-20(15-30(3)24(26)12-17)16-31-22-10-9-21(29)14-23(22)32(28(31)35)25(27(33)34)13-19-7-5-4-6-8-19/h4-12,14-15,25H,13,16,29H2,1-3H3,(H,33,34)/t25-/m0/s1
InChIKeyBGDDFNDNVUVXDN-VWLOTQADSA-N
XLogP4.41
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-cyano-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-phenylpropanoic acid
CID 66992716
(2R)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoic acid
CID 25193142
(3R)-3-[5-carbamoyl-2-oxo-1-[(1,4,6-trimethylindol-3-yl)methyl]imidazo[4,5-b]pyridin-3-yl]-3-(4-fluorophenyl)propanoic acid
CID 58497435
2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]-3-hydroxyhexanoic acid
CID 59497629
(2S)-2-cyclopropyl-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]acetic acid
CID 25192314
ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate
CID 67359317
(3R)-3-[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 59497663
methyl 2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoate
CID 172874952
2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]hexanoic acid
CID 59497436
carbonic acid;1-(cyclopentylmethyl)-3-[(1,4-dimethylindol-3-yl)methyl]benzimidazol-2-one
CID 67361289
5-amino-1-methyl-3-(2-phenylacetyl)benzimidazol-2-one
CID 110721713
2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]-2-methylpropanoic acid
CID 25191866

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-amino-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[6-amino-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-phenylpropanoic acid (CID 70278155) is (2S)-2-[6-amino-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[6-amino-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[6-amino-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-phenylpropanoic acid is Cc1cc(C)c2c(Cn3c(=O)n([C@@H](Cc4ccccc4)C(=O)O)c4cc(N)ccc43)cn(C)c2c1.
What is the InChIKey of (2S)-2-[6-amino-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-phenylpropanoic acid?
The InChIKey is BGDDFNDNVUVXDN-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-17-11-18(2)26-20(15-30(3)24(26)12-17)16-31-22-10-9-21(29)14-23(22)32(28(31)35)25(27(33)34)13-19-7-5-4-6-8-19/h4-12,14-15,25H,13,16,29H2,1-3H3,(H,33,34)/t25-/m0/s1.
What are the key properties of (2S)-2-[6-amino-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-phenylpropanoic acid?
(2S)-2-[6-amino-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 468.56 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-amino-2-oxo-3-[(1,4,6-trimethylindol-3-yl)methyl]benzimidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 70278155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).