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

C31H33FN6O6 — CID 59948234

IUPAC3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
SMILESCCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C31H33FN6O6/c1-2-3-16-44-31(43)37-26(29(40)41)17-33-28(39)21-10-8-20(9-11-21)18-38(30(42)34-23-14-12-22(32)13-15-23)19-27-35-24-6-4-5-7-25(24)36-27/h4-15,26H,2-3,16-19H2,1H3,(H,33,39)(H,34,42)(H,35,36)(H,37,43)(H,40,41)
InChIKeyLTZJSCVMVKRVNO-UHFFFAOYSA-N
MW604.64 g/mol
LogP4.65
Rot. Bonds13

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

3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid (PubChem CID 59948234) has the molecular formula C31H33FN6O6 and a molecular weight of 604.64 g/mol. Its IUPAC name is 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
PubChem CID59948234
Molecular FormulaC31H33FN6O6
Molecular Weight604.64 g/mol
Exact Mass604.24
IUPAC Name3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
SMILESCCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C31H33FN6O6/c1-2-3-16-44-31(43)37-26(29(40)41)17-33-28(39)21-10-8-20(9-11-21)18-38(30(42)34-23-14-12-22(32)13-15-23)19-27-35-24-6-4-5-7-25(24)36-27/h4-15,26H,2-3,16-19H2,1H3,(H,33,39)(H,34,42)(H,35,36)(H,37,43)(H,40,41)
InChIKeyLTZJSCVMVKRVNO-UHFFFAOYSA-N
XLogP4.65
TPSA165.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.64
LogP ≤ 54.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid (CID 59948234) is 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid is CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid?
The InChIKey is LTZJSCVMVKRVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O6/c1-2-3-16-44-31(43)37-26(29(40)41)17-33-28(39)21-10-8-20(9-11-21)18-38(30(42)34-23-14-12-22(32)13-15-23)19-27-35-24-6-4-5-7-25(24)36-27/h4-15,26H,2-3,16-19H2,1H3,(H,33,39)(H,34,42)(H,35,36)(H,37,43)(H,40,41).
What are the key properties of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid?
3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid has a molecular weight of 604.64 g/mol, XLogP of 4.65, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid is sourced from PubChem (CID 59948234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).