methyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

C40H51N3O6 — CID 5157632

About methyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

methyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 5157632) has the molecular formula C40H51N3O6 and a molecular weight of 669.86 g/mol. Its IUPAC name is methyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• PubChem CID: 5157632
• Molecular Formula: C40H51N3O6
• Molecular Weight: 669.86 g/mol
• Exact Mass: 669.38
• IUPAC Name: methyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• SMILES: COC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(C2OC(CN3CC4(C)CC3CC(C)(C)C4)C(C)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C40H51N3O6/c1-26-34(22-43-25-40(4)21-32(43)20-39(2,3)24-40)48-37(49-35(26)29-13-11-28(23-44)12-14-29)30-15-17-31(18-16-30)41-38(46)42-33(36(45)47-5)19-27-9-7-6-8-10-27/h6-18,26,32-35,37,44H,19-25H2,1-5H3,(H2,41,42,46)
• InChIKey: XFTQJVCFSNSUPC-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.86
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (CID 5157632) is methyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

What is the SMILES notation for methyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The canonical SMILES for methyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(C2OC(CN3CC4(C)CC3CC(C)(C)C4)C(C)C(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of methyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The InChIKey is XFTQJVCFSNSUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N3O6/c1-26-34(22-43-25-40(4)21-32(43)20-39(2,3)24-40)48-37(49-35(26)29-13-11-28(23-44)12-14-29)30-15-17-31(18-16-30)41-38(46)42-33(36(45)47-5)19-27-9-7-6-8-10-27/h6-18,26,32-35,37,44H,19-25H2,1-5H3,(H2,41,42,46).

What are the key properties of methyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

methyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 669.86 g/mol, XLogP of 6.78, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 5157632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).