3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid

C27H32N6O8 — CID 59948250

IUPAC3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
SMILESCCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NCC(=O)O)cc1)C(=O)O
InChIInChI=1S/C27H32N6O8/c1-2-3-12-41-27(40)32-21(25(37)38)13-28-24(36)18-10-8-17(9-11-18)15-33(26(39)29-14-23(34)35)16-22-30-19-6-4-5-7-20(19)31-22/h4-11,21H,2-3,12-16H2,1H3,(H,28,36)(H,29,39)(H,30,31)(H,32,40)(H,34,35)(H,37,38)
InChIKeyGFAKTHYOVHGCQJ-UHFFFAOYSA-N
MW568.59 g/mol
LogP2.07
Rot. Bonds14

About 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid

3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid (PubChem CID 59948250) has the molecular formula C27H32N6O8 and a molecular weight of 568.59 g/mol. Its IUPAC name is 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
PubChem CID59948250
Molecular FormulaC27H32N6O8
Molecular Weight568.59 g/mol
Exact Mass568.23
IUPAC Name3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
SMILESCCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NCC(=O)O)cc1)C(=O)O
InChIInChI=1S/C27H32N6O8/c1-2-3-12-41-27(40)32-21(25(37)38)13-28-24(36)18-10-8-17(9-11-18)15-33(26(39)29-14-23(34)35)16-22-30-19-6-4-5-7-20(19)31-22/h4-11,21H,2-3,12-16H2,1H3,(H,28,36)(H,29,39)(H,30,31)(H,32,40)(H,34,35)(H,37,38)
InChIKeyGFAKTHYOVHGCQJ-UHFFFAOYSA-N
XLogP2.07
TPSA203.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.59
LogP ≤ 52.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid (CID 59948250) is 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid is CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NCC(=O)O)cc1)C(=O)O.
What is the InChIKey of 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid?
The InChIKey is GFAKTHYOVHGCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O8/c1-2-3-12-41-27(40)32-21(25(37)38)13-28-24(36)18-10-8-17(9-11-18)15-33(26(39)29-14-23(34)35)16-22-30-19-6-4-5-7-20(19)31-22/h4-11,21H,2-3,12-16H2,1H3,(H,28,36)(H,29,39)(H,30,31)(H,32,40)(H,34,35)(H,37,38).
What are the key properties of 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid?
3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid has a molecular weight of 568.59 g/mol, XLogP of 2.07, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid is sourced from PubChem (CID 59948250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).