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

C34H38N6O8 — CID 59948308

IUPAC3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
SMILESCCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)Nc2ccc(C(=O)OCC)cc2)cc1)C(=O)O
InChIInChI=1S/C34H38N6O8/c1-3-5-18-48-34(46)39-28(31(42)43)19-35-30(41)23-12-10-22(11-13-23)20-40(21-29-37-26-8-6-7-9-27(26)38-29)33(45)36-25-16-14-24(15-17-25)32(44)47-4-2/h6-17,28H,3-5,18-21H2,1-2H3,(H,35,41)(H,36,45)(H,37,38)(H,39,46)(H,42,43)
InChIKeyPVGXQPOUTLQDBF-UHFFFAOYSA-N
MW658.71 g/mol
LogP4.68
Rot. Bonds15

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

3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid (PubChem CID 59948308) has the molecular formula C34H38N6O8 and a molecular weight of 658.71 g/mol. Its IUPAC name is 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
PubChem CID59948308
Molecular FormulaC34H38N6O8
Molecular Weight658.71 g/mol
Exact Mass658.28
IUPAC Name3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
SMILESCCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)Nc2ccc(C(=O)OCC)cc2)cc1)C(=O)O
InChIInChI=1S/C34H38N6O8/c1-3-5-18-48-34(46)39-28(31(42)43)19-35-30(41)23-12-10-22(11-13-23)20-40(21-29-37-26-8-6-7-9-27(26)38-29)33(45)36-25-16-14-24(15-17-25)32(44)47-4-2/h6-17,28H,3-5,18-21H2,1-2H3,(H,35,41)(H,36,45)(H,37,38)(H,39,46)(H,42,43)
InChIKeyPVGXQPOUTLQDBF-UHFFFAOYSA-N
XLogP4.68
TPSA192.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.71
LogP ≤ 54.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid (CID 59948308) is 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid is CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)Nc2ccc(C(=O)OCC)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid?
The InChIKey is PVGXQPOUTLQDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O8/c1-3-5-18-48-34(46)39-28(31(42)43)19-35-30(41)23-12-10-22(11-13-23)20-40(21-29-37-26-8-6-7-9-27(26)38-29)33(45)36-25-16-14-24(15-17-25)32(44)47-4-2/h6-17,28H,3-5,18-21H2,1-2H3,(H,35,41)(H,36,45)(H,37,38)(H,39,46)(H,42,43).
What are the key properties of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid?
3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid has a molecular weight of 658.71 g/mol, XLogP of 4.68, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-ethoxycarbonylphenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid is sourced from PubChem (CID 59948308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).