3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C35H40N6O8S — CID 59948281

IUPAC3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCCOC(=O)C(CCSC)NC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C35H40N6O8S/c1-3-48-33(45)28(17-18-50-2)39-34(46)41(21-30-37-26-11-7-8-12-27(26)38-30)20-23-13-15-25(16-14-23)31(42)36-19-29(32(43)44)40-35(47)49-22-24-9-5-4-6-10-24/h4-16,28-29H,3,17-22H2,1-2H3,(H,36,42)(H,37,38)(H,39,46)(H,40,47)(H,43,44)
InChIKeyHFEFKLPJKARUMU-UHFFFAOYSA-N
MW704.81 g/mol
LogP4.07
Rot. Bonds17

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

3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 59948281) has the molecular formula C35H40N6O8S and a molecular weight of 704.81 g/mol. Its IUPAC name is 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID59948281
Molecular FormulaC35H40N6O8S
Molecular Weight704.81 g/mol
Exact Mass704.26
IUPAC Name3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCCOC(=O)C(CCSC)NC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C35H40N6O8S/c1-3-48-33(45)28(17-18-50-2)39-34(46)41(21-30-37-26-11-7-8-12-27(26)38-30)20-23-13-15-25(16-14-23)31(42)36-19-29(32(43)44)40-35(47)49-22-24-9-5-4-6-10-24/h4-16,28-29H,3,17-22H2,1-2H3,(H,36,42)(H,37,38)(H,39,46)(H,40,47)(H,43,44)
InChIKeyHFEFKLPJKARUMU-UHFFFAOYSA-N
XLogP4.07
TPSA192.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.81
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 59948281) is 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is CCOC(=O)C(CCSC)NC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Cc1nc2ccccc2[nH]1.
What is the InChIKey of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is HFEFKLPJKARUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O8S/c1-3-48-33(45)28(17-18-50-2)39-34(46)41(21-30-37-26-11-7-8-12-27(26)38-30)20-23-13-15-25(16-14-23)31(42)36-19-29(32(43)44)40-35(47)49-22-24-9-5-4-6-10-24/h4-16,28-29H,3,17-22H2,1-2H3,(H,36,42)(H,37,38)(H,39,46)(H,40,47)(H,43,44).
What are the key properties of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 704.81 g/mol, XLogP of 4.07, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 59948281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).