(2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(2-methyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C25H24N4O5 — CID 67698196

IUPAC(2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(2-methyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1ncc(CC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccc3c(c2)OCO3)[nH]1
InChIInChI=1S/C25H24N4O5/c1-14-26-12-17(28-14)10-19(15-6-7-22-23(9-15)34-13-33-22)24(30)29-21(25(31)32)8-16-11-27-20-5-3-2-4-18(16)20/h2-7,9,11-12,19,21,27H,8,10,13H2,1H3,(H,26,28)(H,29,30)(H,31,32)/t19?,21-/m0/s1
InChIKeyHHKRTCSOWKOMHO-QWAKEFERSA-N
MW460.49 g/mol
LogP3.07
Rot. Bonds8

About (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(2-methyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(2-methyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 67698196) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(2-methyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(2-methyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID67698196
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name(2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(2-methyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1ncc(CC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccc3c(c2)OCO3)[nH]1
InChIInChI=1S/C25H24N4O5/c1-14-26-12-17(28-14)10-19(15-6-7-22-23(9-15)34-13-33-22)24(30)29-21(25(31)32)8-16-11-27-20-5-3-2-4-18(16)20/h2-7,9,11-12,19,21,27H,8,10,13H2,1H3,(H,26,28)(H,29,30)(H,31,32)/t19?,21-/m0/s1
InChIKeyHHKRTCSOWKOMHO-QWAKEFERSA-N
XLogP3.07
TPSA129.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(2-methyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 20640778
(2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-hydroxy-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 70249676
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
tert-butyl 5-[2-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]-2-propyl-1H-imidazole-4-carboxylate
CID 67698752
(2S)-3-(1H-indol-3-yl)-2-[[2-(3-phenylphenyl)-3-sulfanylpropanoyl]amino]propanoic acid
CID 24776314
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
(2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide
CID 990959
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
3-[(2R)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-propyl-1H-imidazol-5-yl)propanoyl]amino]propyl]indole-1-carboxylic acid
CID 57265254
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18232551
2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 79023880
2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 4530624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(2-methyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(2-methyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 67698196) is (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(2-methyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(2-methyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(2-methyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is Cc1ncc(CC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccc3c(c2)OCO3)[nH]1.
What is the InChIKey of (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(2-methyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is HHKRTCSOWKOMHO-QWAKEFERSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-14-26-12-17(28-14)10-19(15-6-7-22-23(9-15)34-13-33-22)24(30)29-21(25(31)32)8-16-11-27-20-5-3-2-4-18(16)20/h2-7,9,11-12,19,21,27H,8,10,13H2,1H3,(H,26,28)(H,29,30)(H,31,32)/t19?,21-/m0/s1.
What are the key properties of (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(2-methyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(2-methyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 460.49 g/mol, XLogP of 3.07, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(2-methyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 67698196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).