methyl (2S)-2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

C45H65N3O6 — CID 6698308

About methyl (2S)-2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

methyl (2S)-2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 6698308) has the molecular formula C45H65N3O6 and a molecular weight of 744.03 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• PubChem CID: 6698308
• Molecular Formula: C45H65N3O6
• Molecular Weight: 744.03 g/mol
• Exact Mass: 743.49
• IUPAC Name: methyl (2S)-2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)N[C@@H](Cc3ccccc3)C(=O)OC)c2)O1
• InChI: InChI=1S/C45H65N3O6/c1-4-6-8-10-12-17-28-48(29-18-13-11-9-7-5-2)33-40-32-42(37-26-24-36(34-49)25-27-37)54-44(53-40)38-22-19-23-39(31-38)46-45(51)47-41(43(50)52-3)30-35-20-15-14-16-21-35/h14-16,19-27,31,40-42,44,49H,4-13,17-18,28-30,32-34H2,1-3H3,(H2,46,47,51)/t40-,41-,42+,44+/m0/s1
• InChIKey: IMJYYZLIZMDLND-QMXSQFLOSA-N
• XLogP: 9.65
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.03
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (CID 6698308) is methyl (2S)-2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

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

The canonical SMILES for methyl (2S)-2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is CCCCCCCCN(CCCCCCCC)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)N[C@@H](Cc3ccccc3)C(=O)OC)c2)O1.

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

The InChIKey is IMJYYZLIZMDLND-QMXSQFLOSA-N. The full InChI is InChI=1S/C45H65N3O6/c1-4-6-8-10-12-17-28-48(29-18-13-11-9-7-5-2)33-40-32-42(37-26-24-36(34-49)25-27-37)54-44(53-40)38-22-19-23-39(31-38)46-45(51)47-41(43(50)52-3)30-35-20-15-14-16-21-35/h14-16,19-27,31,40-42,44,49H,4-13,17-18,28-30,32-34H2,1-3H3,(H2,46,47,51)/t40-,41-,42+,44+/m0/s1.

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

methyl (2S)-2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 744.03 g/mol, XLogP of 9.65, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6698308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).