ethyl 2-[[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

C33H41N3O8 — CID 6704903

About ethyl 2-[[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate

ethyl 2-[[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (PubChem CID 6704903) has the molecular formula C33H41N3O8 and a molecular weight of 607.70 g/mol. Its IUPAC name is ethyl 2-[[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• PubChem CID: 6704903
• Molecular Formula: C33H41N3O8
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.29
• IUPAC Name: ethyl 2-[[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)Nc1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN(C)C[C@@H](O)c3cccc(O)c3)O2)cc1
• InChI: InChI=1S/C33H41N3O8/c1-4-42-30(40)17-34-33(41)35-26-14-12-24(13-15-26)32-43-29(19-36(3)18-28(39)25-6-5-7-27(38)16-25)21(2)31(44-32)23-10-8-22(20-37)9-11-23/h5-16,21,28-29,31-32,37-39H,4,17-20H2,1-3H3,(H2,34,35,41)/t21-,28+,29+,31?,32+/m0/s1
• InChIKey: XTECNEZYCUGOAC-SKMJVVCVSA-N
• XLogP: 4.03
• TPSA: 149.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (CID 6704903) is ethyl 2-[[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

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

The canonical SMILES for ethyl 2-[[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN(C)C[C@@H](O)c3cccc(O)c3)O2)cc1.

What is the InChIKey of ethyl 2-[[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate?

The InChIKey is XTECNEZYCUGOAC-SKMJVVCVSA-N. The full InChI is InChI=1S/C33H41N3O8/c1-4-42-30(40)17-34-33(41)35-26-14-12-24(13-15-26)32-43-29(19-36(3)18-28(39)25-6-5-7-27(38)16-25)21(2)31(44-32)23-10-8-22(20-37)9-11-23/h5-16,21,28-29,31-32,37-39H,4,17-20H2,1-3H3,(H2,34,35,41)/t21-,28+,29+,31?,32+/m0/s1.

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

ethyl 2-[[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate has a molecular weight of 607.70 g/mol, XLogP of 4.03, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 6704903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).