methyl 5-[[[3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(4-phenyl-2,3-dihydro-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate

C38H47N5O7 — CID 138500364

About methyl 5-[[[3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(4-phenyl-2,3-dihydro-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate

methyl 5-[[[3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(4-phenyl-2,3-dihydro-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate (PubChem CID 138500364) has the molecular formula C38H47N5O7 and a molecular weight of 685.82 g/mol. Its IUPAC name is methyl 5-[[[3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(4-phenyl-2,3-dihydro-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 5-[[[3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(4-phenyl-2,3-dihydro-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate
• PubChem CID: 138500364
• Molecular Formula: C38H47N5O7
• Molecular Weight: 685.82 g/mol
• Exact Mass: 685.35
• IUPAC Name: methyl 5-[[[3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(4-phenyl-2,3-dihydro-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate
• SMILES: COC(=O)c1cc(CN(C(=O)C(Cc2c(C)cc(C(N)=O)cc2C)NC(=O)OC(C)(C)C)C(C)C2NC=C(c3ccccc3)N2)ccc1OC
• InChI: InChI=1S/C38H47N5O7/c1-22-16-27(33(39)44)17-23(2)28(22)19-30(42-37(47)50-38(4,5)6)35(45)43(21-25-14-15-32(48-7)29(18-25)36(46)49-8)24(3)34-40-20-31(41-34)26-12-10-9-11-13-26/h9-18,20,24,30,34,40-41H,19,21H2,1-8H3,(H2,39,44)(H,42,47)
• InChIKey: OZGHOGXCRUFQEL-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 161.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.82
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(4-phenyl-2,3-dihydro-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate?

The IUPAC name of methyl 5-[[[3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(4-phenyl-2,3-dihydro-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate (CID 138500364) is methyl 5-[[[3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(4-phenyl-2,3-dihydro-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate.

What is the SMILES notation for methyl 5-[[[3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(4-phenyl-2,3-dihydro-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate?

The canonical SMILES for methyl 5-[[[3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(4-phenyl-2,3-dihydro-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate is COC(=O)c1cc(CN(C(=O)C(Cc2c(C)cc(C(N)=O)cc2C)NC(=O)OC(C)(C)C)C(C)C2NC=C(c3ccccc3)N2)ccc1OC.

What is the InChIKey of methyl 5-[[[3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(4-phenyl-2,3-dihydro-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate?

The InChIKey is OZGHOGXCRUFQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O7/c1-22-16-27(33(39)44)17-23(2)28(22)19-30(42-37(47)50-38(4,5)6)35(45)43(21-25-14-15-32(48-7)29(18-25)36(46)49-8)24(3)34-40-20-31(41-34)26-12-10-9-11-13-26/h9-18,20,24,30,34,40-41H,19,21H2,1-8H3,(H2,39,44)(H,42,47).

What are the key properties of methyl 5-[[[3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(4-phenyl-2,3-dihydro-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate?

methyl 5-[[[3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(4-phenyl-2,3-dihydro-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate has a molecular weight of 685.82 g/mol, XLogP of 4.57, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[[3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(4-phenyl-2,3-dihydro-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 138500364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).