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

C30H37N5O8 — CID 175206423

IUPAC5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-2-carboxylic acid
SMILESCC(=O)N(C)c1cccc(CC(NC(=O)OC(C)(C)C)C(=O)Nc2ccc3c(c2)nc(C(=O)O)n3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H37N5O8/c1-17(36)34(8)20-11-9-10-18(14-20)15-22(33-27(40)42-29(2,3)4)25(37)31-19-12-13-23-21(16-19)32-24(26(38)39)35(23)28(41)43-30(5,6)7/h9-14,16,22H,15H2,1-8H3,(H,31,37)(H,33,40)(H,38,39)
InChIKeyQXTSEOSRTHKKFY-UHFFFAOYSA-N
MW595.65 g/mol
LogP4.57
Rot. Bonds7

About 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

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 (PubChem CID 175206423) has the molecular formula C30H37N5O8 and a molecular weight of 595.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-2-carboxylic acid
PubChem CID175206423
Molecular FormulaC30H37N5O8
Molecular Weight595.65 g/mol
Exact Mass595.26
IUPAC Name5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-2-carboxylic acid
SMILESCC(=O)N(C)c1cccc(CC(NC(=O)OC(C)(C)C)C(=O)Nc2ccc3c(c2)nc(C(=O)O)n3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H37N5O8/c1-17(36)34(8)20-11-9-10-18(14-20)15-22(33-27(40)42-29(2,3)4)25(37)31-19-12-13-23-21(16-19)32-24(26(38)39)35(23)28(41)43-30(5,6)7/h9-14,16,22H,15H2,1-8H3,(H,31,37)(H,33,40)(H,38,39)
InChIKeyQXTSEOSRTHKKFY-UHFFFAOYSA-N
XLogP4.57
TPSA169.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.65
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-[[(2S)-3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzimidazole-1,2-dicarboxylic acid
CID 175191186
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzimidazole-1,2-dicarboxylic acid
CID 175206411
ditert-butyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]benzimidazole-1,2-dicarboxylate
CID 162717162
5-[[3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1H-indole-2-carboxylic acid
CID 175199677
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175205249
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875
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
tert-butyl 5-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoyl]amino]-1H-indole-2-carboxylate
CID 175191207
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N(C)c1cccc(CC(NC(=O)OC(C)(C)C)C(=O)Nc2ccc3c(c2)nc(C(=O)O)n3C(=O)OC(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is QXTSEOSRTHKKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O8/c1-17(36)34(8)20-11-9-10-18(14-20)15-22(33-27(40)42-29(2,3)4)25(37)31-19-12-13-23-21(16-19)32-24(26(38)39)35(23)28(41)43-30(5,6)7/h9-14,16,22H,15H2,1-8H3,(H,31,37)(H,33,40)(H,38,39).
What are the key properties of 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?
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 has a molecular weight of 595.65 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175206423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).