methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate

C38H39N5O6S — CID 4199051

About methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate

methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 4199051) has the molecular formula C38H39N5O6S and a molecular weight of 693.83 g/mol. Its IUPAC name is methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
• PubChem CID: 4199051
• Molecular Formula: C38H39N5O6S
• Molecular Weight: 693.83 g/mol
• Exact Mass: 693.26
• IUPAC Name: methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
• SMILES: COC(=O)C(Cc1ccccc1)NC(=O)NCc1cccc(-c2cccc(C3OC(CSc4ncn[nH]4)CC(c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C38H39N5O6S/c1-47-35(45)33(18-25-7-3-2-4-8-25)42-37(46)39-21-27-9-5-10-29(17-27)30-11-6-12-31(19-30)36-48-32(23-50-38-40-24-41-43-38)20-34(49-36)28-15-13-26(22-44)14-16-28/h2-17,19,24,32-34,36,44H,18,20-23H2,1H3,(H2,39,42,46)(H,40,41,43)
• InChIKey: ZMEGQJITHFXFHE-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 147.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.83
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (CID 4199051) is methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

What is the SMILES notation for methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

The canonical SMILES for methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)NCc1cccc(-c2cccc(C3OC(CSc4ncn[nH]4)CC(c4ccc(CO)cc4)O3)c2)c1.

What is the InChIKey of methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

The InChIKey is ZMEGQJITHFXFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N5O6S/c1-47-35(45)33(18-25-7-3-2-4-8-25)42-37(46)39-21-27-9-5-10-29(17-27)30-11-6-12-31(19-30)36-48-32(23-50-38-40-24-41-43-38)20-34(49-36)28-15-13-26(22-44)14-16-28/h2-17,19,24,32-34,36,44H,18,20-23H2,1H3,(H2,39,42,46)(H,40,41,43).

What are the key properties of methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 693.83 g/mol, XLogP of 5.89, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 4199051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).