5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzimidazole-1,2-dicarboxylic acid

C25H26N4O9 — CID 175206411

IUPAC5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzimidazole-1,2-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)nc(C(=O)O)n2C(=O)O
InChIInChI=1S/C25H26N4O9/c1-25(2,3)38-23(34)28-17(12-19(30)37-13-14-7-5-4-6-8-14)21(31)26-15-9-10-18-16(11-15)27-20(22(32)33)29(18)24(35)36/h4-11,17H,12-13H2,1-3H3,(H,26,31)(H,28,34)(H,32,33)(H,35,36)/t17-/m0/s1
InChIKeyQHMVCDYRMYUWMG-KRWDZBQOSA-N
MW526.50 g/mol
LogP3.23
Rot. Bonds8

About 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzimidazole-1,2-dicarboxylic acid

5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzimidazole-1,2-dicarboxylic acid (PubChem CID 175206411) has the molecular formula C25H26N4O9 and a molecular weight of 526.50 g/mol. Its IUPAC name is 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzimidazole-1,2-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzimidazole-1,2-dicarboxylic acid
PubChem CID175206411
Molecular FormulaC25H26N4O9
Molecular Weight526.50 g/mol
Exact Mass526.17
IUPAC Name5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzimidazole-1,2-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)nc(C(=O)O)n2C(=O)O
InChIInChI=1S/C25H26N4O9/c1-25(2,3)38-23(34)28-17(12-19(30)37-13-14-7-5-4-6-8-14)21(31)26-15-9-10-18-16(11-15)27-20(22(32)33)29(18)24(35)36/h4-11,17H,12-13H2,1-3H3,(H,26,31)(H,28,34)(H,32,33)(H,35,36)/t17-/m0/s1
InChIKeyQHMVCDYRMYUWMG-KRWDZBQOSA-N
XLogP3.23
TPSA186.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.50
LogP ≤ 53.23
H-Bond Donors ≤ 54
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-[[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
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid
CID 130431957
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
ditert-butyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]benzimidazole-1,2-dicarboxylate
CID 162717162
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
benzyl (4S)-5-[4-(dimethylamino)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10599871
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811804
methyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811767
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
benzyl 5-(4-ethenylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 101269009
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzimidazole-1,2-dicarboxylic acid?
The IUPAC name of 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzimidazole-1,2-dicarboxylic acid (CID 175206411) is 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzimidazole-1,2-dicarboxylic acid.
What is the SMILES notation for 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzimidazole-1,2-dicarboxylic acid?
The canonical SMILES for 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzimidazole-1,2-dicarboxylic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)nc(C(=O)O)n2C(=O)O.
What is the InChIKey of 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzimidazole-1,2-dicarboxylic acid?
The InChIKey is QHMVCDYRMYUWMG-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26N4O9/c1-25(2,3)38-23(34)28-17(12-19(30)37-13-14-7-5-4-6-8-14)21(31)26-15-9-10-18-16(11-15)27-20(22(32)33)29(18)24(35)36/h4-11,17H,12-13H2,1-3H3,(H,26,31)(H,28,34)(H,32,33)(H,35,36)/t17-/m0/s1.
What are the key properties of 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzimidazole-1,2-dicarboxylic acid?
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzimidazole-1,2-dicarboxylic acid has a molecular weight of 526.50 g/mol, XLogP of 3.23, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzimidazole-1,2-dicarboxylic acid is sourced from PubChem (CID 175206411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).