5-[[(2S)-3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzimidazole-1,2-dicarboxylic acid

C28H34N6O8 — CID 175191186

IUPAC5-[[(2S)-3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzimidazole-1,2-dicarboxylic acid
SMILESCN(C)CC(=O)N(C)c1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc3c(c2)nc(C(=O)O)n3C(=O)O)c1
InChIInChI=1S/C28H34N6O8/c1-28(2,3)42-26(39)31-20(13-16-8-7-9-18(12-16)33(6)22(35)15-32(4)5)24(36)29-17-10-11-21-19(14-17)30-23(25(37)38)34(21)27(40)41/h7-12,14,20H,13,15H2,1-6H3,(H,29,36)(H,31,39)(H,37,38)(H,40,41)/t20-/m0/s1
InChIKeyJECHYMQLBWXASG-FQEVSTJZSA-N
MW582.61 g/mol
LogP2.86
Rot. Bonds9

About 5-[[(2S)-3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzimidazole-1,2-dicarboxylic acid

5-[[(2S)-3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzimidazole-1,2-dicarboxylic acid (PubChem CID 175191186) has the molecular formula C28H34N6O8 and a molecular weight of 582.61 g/mol. Its IUPAC name is 5-[[(2S)-3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzimidazole-1,2-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(2S)-3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzimidazole-1,2-dicarboxylic acid
PubChem CID175191186
Molecular FormulaC28H34N6O8
Molecular Weight582.61 g/mol
Exact Mass582.24
IUPAC Name5-[[(2S)-3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzimidazole-1,2-dicarboxylic acid
SMILESCN(C)CC(=O)N(C)c1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc3c(c2)nc(C(=O)O)n3C(=O)O)c1
InChIInChI=1S/C28H34N6O8/c1-28(2,3)42-26(39)31-20(13-16-8-7-9-18(12-16)33(6)22(35)15-32(4)5)24(36)29-17-10-11-21-19(14-17)30-23(25(37)38)34(21)27(40)41/h7-12,14,20H,13,15H2,1-6H3,(H,29,36)(H,31,39)(H,37,38)(H,40,41)/t20-/m0/s1
InChIKeyJECHYMQLBWXASG-FQEVSTJZSA-N
XLogP2.86
TPSA183.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.61
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-2-carboxylic acid
CID 175206423
5-[[3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1H-indole-2-carboxylic acid
CID 175199677
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzimidazole-1,2-dicarboxylic acid
CID 175206411
3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175205249
benzyl (2S)-2-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 156803608
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875
ditert-butyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]benzimidazole-1,2-dicarboxylate
CID 162717162
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid
CID 175395749
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid
CID 175395748
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzimidazole-1,2-dicarboxylic acid?
The IUPAC name of 5-[[(2S)-3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzimidazole-1,2-dicarboxylic acid (CID 175191186) is 5-[[(2S)-3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzimidazole-1,2-dicarboxylic acid.
What is the SMILES notation for 5-[[(2S)-3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzimidazole-1,2-dicarboxylic acid?
The canonical SMILES for 5-[[(2S)-3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzimidazole-1,2-dicarboxylic acid is CN(C)CC(=O)N(C)c1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc3c(c2)nc(C(=O)O)n3C(=O)O)c1.
What is the InChIKey of 5-[[(2S)-3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzimidazole-1,2-dicarboxylic acid?
The InChIKey is JECHYMQLBWXASG-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H34N6O8/c1-28(2,3)42-26(39)31-20(13-16-8-7-9-18(12-16)33(6)22(35)15-32(4)5)24(36)29-17-10-11-21-19(14-17)30-23(25(37)38)34(21)27(40)41/h7-12,14,20H,13,15H2,1-6H3,(H,29,36)(H,31,39)(H,37,38)(H,40,41)/t20-/m0/s1.
What are the key properties of 5-[[(2S)-3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzimidazole-1,2-dicarboxylic acid?
5-[[(2S)-3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzimidazole-1,2-dicarboxylic acid has a molecular weight of 582.61 g/mol, XLogP of 2.86, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzimidazole-1,2-dicarboxylic acid is sourced from PubChem (CID 175191186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).