ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate

C29H39N3O7 — CID 6687651

About ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate

ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate (PubChem CID 6687651) has the molecular formula C29H39N3O7 and a molecular weight of 541.65 g/mol. Its IUPAC name is ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
• PubChem CID: 6687651
• Molecular Formula: C29H39N3O7
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.28
• IUPAC Name: ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)NCc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN3CCOCC3)O2)cc1
• InChI: InChI=1S/C29H39N3O7/c1-3-37-26(34)17-31-29(35)30-16-21-4-10-24(11-5-21)28-38-25(18-32-12-14-36-15-13-32)20(2)27(39-28)23-8-6-22(19-33)7-9-23/h4-11,20,25,27-28,33H,3,12-19H2,1-2H3,(H2,30,31,35)/t20-,25+,27?,28+/m1/s1
• InChIKey: CEQCAADNJZJYBQ-QRJUANLCSA-N
• XLogP: 2.66
• TPSA: 118.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?

The IUPAC name of ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate (CID 6687651) is ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate.

What is the SMILES notation for ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?

The canonical SMILES for ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN3CCOCC3)O2)cc1.

What is the InChIKey of ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?

The InChIKey is CEQCAADNJZJYBQ-QRJUANLCSA-N. The full InChI is InChI=1S/C29H39N3O7/c1-3-37-26(34)17-31-29(35)30-16-21-4-10-24(11-5-21)28-38-25(18-32-12-14-36-15-13-32)20(2)27(39-28)23-8-6-22(19-33)7-9-23/h4-11,20,25,27-28,33H,3,12-19H2,1-2H3,(H2,30,31,35)/t20-,25+,27?,28+/m1/s1.

What are the key properties of ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate?

ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 541.65 g/mol, XLogP of 2.66, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 6687651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).