methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

C39H45N3O7 — CID 3363956

About methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 3363956) has the molecular formula C39H45N3O7 and a molecular weight of 667.80 g/mol. Its IUPAC name is methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• PubChem CID: 3363956
• Molecular Formula: C39H45N3O7
• Molecular Weight: 667.80 g/mol
• Exact Mass: 667.33
• IUPAC Name: methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• SMILES: COC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc(C2OC(CN(C)C(C)C(O)c3ccccc3)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C39H45N3O7/c1-26(36(44)30-13-8-5-9-14-30)42(2)24-33-23-35(29-19-17-28(25-43)18-20-29)49-38(48-33)31-15-10-16-32(22-31)40-39(46)41-34(37(45)47-3)21-27-11-6-4-7-12-27/h4-20,22,26,33-36,38,43-44H,21,23-25H2,1-3H3,(H2,40,41,46)
• InChIKey: KFXVWAOMOXFWIN-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 129.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.80
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (CID 3363956) is methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

What is the SMILES notation for methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The canonical SMILES for methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc(C2OC(CN(C)C(C)C(O)c3ccccc3)CC(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

The InChIKey is KFXVWAOMOXFWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O7/c1-26(36(44)30-13-8-5-9-14-30)42(2)24-33-23-35(29-19-17-28(25-43)18-20-29)49-38(48-33)31-15-10-16-32(22-31)40-39(46)41-34(37(45)47-3)21-27-11-6-4-7-12-27/h4-20,22,26,33-36,38,43-44H,21,23-25H2,1-3H3,(H2,40,41,46).

What are the key properties of methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?

methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 667.80 g/mol, XLogP of 5.68, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 3363956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).