methyl 2-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate

C45H53N3O6 — CID 3552223

About methyl 2-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate

methyl 2-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 3552223) has the molecular formula C45H53N3O6 and a molecular weight of 731.93 g/mol. Its IUPAC name is methyl 2-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
• PubChem CID: 3552223
• Molecular Formula: C45H53N3O6
• Molecular Weight: 731.93 g/mol
• Exact Mass: 731.39
• IUPAC Name: methyl 2-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
• SMILES: C=CCN(CC1OC(c2ccc(-c3ccccc3CNC(=O)NC(Cc3ccccc3)C(=O)OC)cc2)OC(c2ccc(CO)cc2)C1C)C1CCCC1
• InChI: InChI=1S/C45H53N3O6/c1-4-26-48(38-15-9-10-16-38)29-41-31(2)42(35-20-18-33(30-49)19-21-35)54-44(53-41)36-24-22-34(23-25-36)39-17-11-8-14-37(39)28-46-45(51)47-40(43(50)52-3)27-32-12-6-5-7-13-32/h4-8,11-14,17-25,31,38,40-42,44,49H,1,9-10,15-16,26-30H2,2-3H3,(H2,46,47,51)
• InChIKey: LTWHHROZMGUGOU-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.93
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (CID 3552223) is methyl 2-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

What is the SMILES notation for methyl 2-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

The canonical SMILES for methyl 2-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is C=CCN(CC1OC(c2ccc(-c3ccccc3CNC(=O)NC(Cc3ccccc3)C(=O)OC)cc2)OC(c2ccc(CO)cc2)C1C)C1CCCC1.

What is the InChIKey of methyl 2-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

The InChIKey is LTWHHROZMGUGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N3O6/c1-4-26-48(38-15-9-10-16-38)29-41-31(2)42(35-20-18-33(30-49)19-21-35)54-44(53-41)36-24-22-34(23-25-36)39-17-11-8-14-37(39)28-46-45(51)47-40(43(50)52-3)27-32-12-6-5-7-13-32/h4-8,11-14,17-25,31,38,40-42,44,49H,1,9-10,15-16,26-30H2,2-3H3,(H2,46,47,51).

What are the key properties of methyl 2-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

methyl 2-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 731.93 g/mol, XLogP of 7.65, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 3552223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).