3-[4-[4-(methoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propylamino]phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C36H52N6O9Si — CID 123651443

About 3-[4-[4-(methoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propylamino]phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[4-[4-(methoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propylamino]phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 123651443) has the molecular formula C36H52N6O9Si and a molecular weight of 740.93 g/mol. Its IUPAC name is 3-[4-[4-(methoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propylamino]phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-(methoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propylamino]phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 123651443
• Molecular Formula: C36H52N6O9Si
• Molecular Weight: 740.93 g/mol
• Exact Mass: 740.36
• IUPAC Name: 3-[4-[4-(methoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propylamino]phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: COC(=O)Nc1ccc(-c2nc(C(CC(=O)O)NC(=O)OC(C)(C)C)[nH]c2COCC[Si](C)(C)C)c(NCCCNC(=O)OCc2ccccc2)c1
• InChI: InChI=1S/C36H52N6O9Si/c1-36(2,3)51-35(47)41-28(21-30(43)44)32-40-29(23-49-18-19-52(5,6)7)31(42-32)26-15-14-25(39-34(46)48-4)20-27(26)37-16-11-17-38-33(45)50-22-24-12-9-8-10-13-24/h8-10,12-15,20,28,37H,11,16-19,21-23H2,1-7H3,(H,38,45)(H,39,46)(H,40,42)(H,41,47)(H,43,44)
• InChIKey: MGIQDOYGXYDKDT-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 202.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.93
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(methoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propylamino]phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[4-[4-(methoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propylamino]phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 123651443) is 3-[4-[4-(methoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propylamino]phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[4-[4-(methoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propylamino]phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[4-[4-(methoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propylamino]phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COC(=O)Nc1ccc(-c2nc(C(CC(=O)O)NC(=O)OC(C)(C)C)[nH]c2COCC[Si](C)(C)C)c(NCCCNC(=O)OCc2ccccc2)c1.

What is the InChIKey of 3-[4-[4-(methoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propylamino]phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is MGIQDOYGXYDKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N6O9Si/c1-36(2,3)51-35(47)41-28(21-30(43)44)32-40-29(23-49-18-19-52(5,6)7)31(42-32)26-15-14-25(39-34(46)48-4)20-27(26)37-16-11-17-38-33(45)50-22-24-12-9-8-10-13-24/h8-10,12-15,20,28,37H,11,16-19,21-23H2,1-7H3,(H,38,45)(H,39,46)(H,40,42)(H,41,47)(H,43,44).

What are the key properties of 3-[4-[4-(methoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propylamino]phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[4-[4-(methoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propylamino]phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 740.93 g/mol, XLogP of 6.88, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(methoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propylamino]phenyl]-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 123651443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).