methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene

C39H61F3N6O7 — CID 144975353

About methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]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-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene (PubChem CID 144975353) has the molecular formula C39H61F3N6O7 and a molecular weight of 782.95 g/mol. Its IUPAC name is methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]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-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene
• PubChem CID: 144975353
• Molecular Formula: C39H61F3N6O7
• Molecular Weight: 782.95 g/mol
• Exact Mass: 782.46
• IUPAC Name: methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]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)CNc1nccc(C(F)(F)F)n1.Cc1ccccc1
• InChI: InChI=1S/C29H45F3N6O7.C7H8.C3H8/c1-8-17(2)25(37(4)23(40)15-35-28-33-12-11-21(36-28)29(30,31)32)20(43-5)14-22(39)38-13-9-10-19(38)26(45-7)18(3)27(42)34-16-24(41)44-6;1-7-5-3-2-4-6-7;1-3-2/h11-12,17-20,25-26H,8-10,13-16H2,1-7H3,(H,34,42)(H,33,35,36);2-6H,1H3;3H2,1-2H3
• InChIKey: IPNPWVLIYXREQJ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 152.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.95
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]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-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene (CID 144975353) is methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]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-[[4-(trifluoromethyl)pyrimidin-2-yl]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-[[4-(trifluoromethyl)pyrimidin-2-yl]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)CNc1nccc(C(F)(F)F)n1.Cc1ccccc1.

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

The InChIKey is IPNPWVLIYXREQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45F3N6O7.C7H8.C3H8/c1-8-17(2)25(37(4)23(40)15-35-28-33-12-11-21(36-28)29(30,31)32)20(43-5)14-22(39)38-13-9-10-19(38)26(45-7)18(3)27(42)34-16-24(41)44-6;1-7-5-3-2-4-6-7;1-3-2/h11-12,17-20,25-26H,8-10,13-16H2,1-7H3,(H,34,42)(H,33,35,36);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-[[4-(trifluoromethyl)pyrimidin-2-yl]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-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene has a molecular weight of 782.95 g/mol, XLogP of 5.53, 16 rotatable bonds, 2 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-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate;propane;toluene is sourced from PubChem (CID 144975353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).