2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid

C28H24N4O5 — CID 155269443

IUPAC2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCN(C(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C28H24N4O5/c1-30(24(27(35)36)15-19-16-29-23-14-8-7-11-20(19)23)28(37)31(17-18-9-3-2-4-10-18)32-25(33)21-12-5-6-13-22(21)26(32)34/h2-14,16,24,29H,15,17H2,1H3,(H,35,36)
InChIKeyIJSFOVBESMBFLG-UHFFFAOYSA-N
MW496.52 g/mol
LogP3.93
Rot. Bonds7

About 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid

2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 155269443) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID155269443
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC Name2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCN(C(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C28H24N4O5/c1-30(24(27(35)36)15-19-16-29-23-14-8-7-11-20(19)23)28(37)31(17-18-9-3-2-4-10-18)32-25(33)21-12-5-6-13-22(21)26(32)34/h2-14,16,24,29H,15,17H2,1H3,(H,35,36)
InChIKeyIJSFOVBESMBFLG-UHFFFAOYSA-N
XLogP3.93
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 155279616
2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 51362594
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 11845681
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
(2S)-2-[(1,3-dioxoisoindol-2-yl)methyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 139660576
(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 126508886
(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 90882540
(2S)-2-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 67130639
2-acetamido-N-benzyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 10736544
methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 11474608
2-(1,3-dioxoisoindol-2-yl)-3-(1H-indol-3-yl)propanamide
CID 69397355

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 155269443) is 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid is CN(C(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is IJSFOVBESMBFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5/c1-30(24(27(35)36)15-19-16-29-23-14-8-7-11-20(19)23)28(37)31(17-18-9-3-2-4-10-18)32-25(33)21-12-5-6-13-22(21)26(32)34/h2-14,16,24,29H,15,17H2,1H3,(H,35,36).
What are the key properties of 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid?
2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 496.52 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 155269443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).