methyl 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetate

C40H50N4O8 — CID 86752318

About methyl 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetate

methyl 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetate (PubChem CID 86752318) has the molecular formula C40H50N4O8 and a molecular weight of 714.86 g/mol. Its IUPAC name is methyl 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetate
• PubChem CID: 86752318
• Molecular Formula: C40H50N4O8
• Molecular Weight: 714.86 g/mol
• Exact Mass: 714.36
• IUPAC Name: methyl 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetate
• SMILES: COC(=O)Cn1c(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)NCCCCCc2c(OC)cc(C)cc2OC)cc2ccccc21
• InChI: InChI=1S/C40H50N4O8/c1-28-23-35(49-2)31(36(24-28)50-3)18-9-6-13-21-41-38(46)32(19-12-14-22-42-40(48)52-27-29-15-7-5-8-16-29)43-39(47)34-25-30-17-10-11-20-33(30)44(34)26-37(45)51-4/h5,7-8,10-11,15-17,20,23-25,32H,6,9,12-14,18-19,21-22,26-27H2,1-4H3,(H,41,46)(H,42,48)(H,43,47)/t32-/m1/s1
• InChIKey: ABZGTOGRMXHNAJ-JGCGQSQUSA-N
• XLogP: 5.86
• TPSA: 146.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.86
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetate?

The IUPAC name of methyl 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetate (CID 86752318) is methyl 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetate.

What is the SMILES notation for methyl 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetate?

The canonical SMILES for methyl 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetate is COC(=O)Cn1c(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)NCCCCCc2c(OC)cc(C)cc2OC)cc2ccccc21.

What is the InChIKey of methyl 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetate?

The InChIKey is ABZGTOGRMXHNAJ-JGCGQSQUSA-N. The full InChI is InChI=1S/C40H50N4O8/c1-28-23-35(49-2)31(36(24-28)50-3)18-9-6-13-21-41-38(46)32(19-12-14-22-42-40(48)52-27-29-15-7-5-8-16-29)43-39(47)34-25-30-17-10-11-20-33(30)44(34)26-37(45)51-4/h5,7-8,10-11,15-17,20,23-25,32H,6,9,12-14,18-19,21-22,26-27H2,1-4H3,(H,41,46)(H,42,48)(H,43,47)/t32-/m1/s1.

What are the key properties of methyl 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetate?

methyl 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetate has a molecular weight of 714.86 g/mol, XLogP of 5.86, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[(2R)-1-[5-(2,6-dimethoxy-4-methylphenyl)pentylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]indol-1-yl]acetate is sourced from PubChem (CID 86752318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).