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

C34H31FN6O6 — CID 59948253

IUPAC3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C34H31FN6O6/c35-25-14-16-26(17-15-25)37-33(45)41(20-30-38-27-8-4-5-9-28(27)39-30)19-22-10-12-24(13-11-22)31(42)36-18-29(32(43)44)40-34(46)47-21-23-6-2-1-3-7-23/h1-17,29H,18-21H2,(H,36,42)(H,37,45)(H,38,39)(H,40,46)(H,43,44)
InChIKeyNNIMHOSNEZFWCD-UHFFFAOYSA-N
MW638.66 g/mol
LogP5.05
Rot. Bonds12

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

3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 59948253) has the molecular formula C34H31FN6O6 and a molecular weight of 638.66 g/mol. Its IUPAC name is 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID59948253
Molecular FormulaC34H31FN6O6
Molecular Weight638.66 g/mol
Exact Mass638.23
IUPAC Name3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C34H31FN6O6/c35-25-14-16-26(17-15-25)37-33(45)41(20-30-38-27-8-4-5-9-28(27)39-30)19-22-10-12-24(13-11-22)31(42)36-18-29(32(43)44)40-34(46)47-21-23-6-2-1-3-7-23/h1-17,29H,18-21H2,(H,36,42)(H,37,45)(H,38,39)(H,40,46)(H,43,44)
InChIKeyNNIMHOSNEZFWCD-UHFFFAOYSA-N
XLogP5.05
TPSA165.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.66
LogP ≤ 55.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 59948253) is 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is NNIMHOSNEZFWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O6/c35-25-14-16-26(17-15-25)37-33(45)41(20-30-38-27-8-4-5-9-28(27)39-30)19-22-10-12-24(13-11-22)31(42)36-18-29(32(43)44)40-34(46)47-21-23-6-2-1-3-7-23/h1-17,29H,18-21H2,(H,36,42)(H,37,45)(H,38,39)(H,40,46)(H,43,44).
What are the key properties of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 638.66 g/mol, XLogP of 5.05, 12 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-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 59948253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).