methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propan-2-ylcarbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene

C46H82N6O10 — CID 144975149

About methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propan-2-ylcarbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene

methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propan-2-ylcarbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene (PubChem CID 144975149) has the molecular formula C46H82N6O10 and a molecular weight of 879.19 g/mol. Its IUPAC name is methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propan-2-ylcarbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene.

Molecular Properties

• Compound Name: methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propan-2-ylcarbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene
• PubChem CID: 144975149
• Molecular Formula: C46H82N6O10
• Molecular Weight: 879.19 g/mol
• Exact Mass: 878.61
• IUPAC Name: methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propan-2-ylcarbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene
• SMILES: CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)OC)OC)N(C)C(=O)CNC(=O)N(CCCNC(=O)OC(C)(C)C)C(C)C.Cc1ccccc1
• InChI: InChI=1S/C36H66N6O10.C7H8.C3H8/c1-13-24(4)31(40(9)29(44)21-39-34(47)41(23(2)3)19-15-17-37-35(48)52-36(6,7)8)27(49-10)20-28(43)42-18-14-16-26(42)32(51-12)25(5)33(46)38-22-30(45)50-11;1-7-5-3-2-4-6-7;1-3-2/h23-27,31-32H,13-22H2,1-12H3,(H,37,48)(H,38,46)(H,39,47);2-6H,1H3;3H2,1-2H3
• InChIKey: BNHWMMDCTVOHBP-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 185.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.19
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propan-2-ylcarbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene?

The IUPAC name of methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propan-2-ylcarbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene (CID 144975149) is methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propan-2-ylcarbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene.

What is the SMILES notation for methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propan-2-ylcarbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene?

The canonical SMILES for methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propan-2-ylcarbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene is CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)OC)OC)N(C)C(=O)CNC(=O)N(CCCNC(=O)OC(C)(C)C)C(C)C.Cc1ccccc1.

What is the InChIKey of methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propan-2-ylcarbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene?

The InChIKey is BNHWMMDCTVOHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66N6O10.C7H8.C3H8/c1-13-24(4)31(40(9)29(44)21-39-34(47)41(23(2)3)19-15-17-37-35(48)52-36(6,7)8)27(49-10)20-28(43)42-18-14-16-26(42)32(51-12)25(5)33(46)38-22-30(45)50-11;1-7-5-3-2-4-6-7;1-3-2/h23-27,31-32H,13-22H2,1-12H3,(H,37,48)(H,38,46)(H,39,47);2-6H,1H3;3H2,1-2H3.

What are the key properties of methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propan-2-ylcarbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene?

methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propan-2-ylcarbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene has a molecular weight of 879.19 g/mol, XLogP of 5.94, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propan-2-ylcarbamoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene is sourced from PubChem (CID 144975149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).