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

C34H43N3O7 — CID 6704705

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

ethyl 2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (PubChem CID 6704705) has the molecular formula C34H43N3O7 and a molecular weight of 605.73 g/mol. Its IUPAC name is ethyl 2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
• PubChem CID: 6704705
• Molecular Formula: C34H43N3O7
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.31
• IUPAC Name: ethyl 2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-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@H](C)[C@@H](O)c3ccccc3)O2)cc1
• InChI: InChI=1S/C34H43N3O7/c1-5-42-30(39)19-35-34(41)36-28-17-15-27(16-18-28)33-43-29(20-37(4)23(3)31(40)25-9-7-6-8-10-25)22(2)32(44-33)26-13-11-24(21-38)12-14-26/h6-18,22-23,29,31-33,38,40H,5,19-21H2,1-4H3,(H2,35,36,41)/t22-,23+,29+,31+,32?,33+/m0/s1
• InChIKey: WGEOYTIBIBZRKR-NHHRGHNZSA-N
• XLogP: 4.71
• TPSA: 129.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate (CID 6704705) is ethyl 2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate.

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

The canonical SMILES for ethyl 2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-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@H](C)[C@@H](O)c3ccccc3)O2)cc1.

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

The InChIKey is WGEOYTIBIBZRKR-NHHRGHNZSA-N. The full InChI is InChI=1S/C34H43N3O7/c1-5-42-30(39)19-35-34(41)36-28-17-15-27(16-18-28)33-43-29(20-37(4)23(3)31(40)25-9-7-6-8-10-25)22(2)32(44-33)26-13-11-24(21-38)12-14-26/h6-18,22-23,29,31-33,38,40H,5,19-21H2,1-4H3,(H2,35,36,41)/t22-,23+,29+,31+,32?,33+/m0/s1.

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

ethyl 2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate has a molecular weight of 605.73 g/mol, XLogP of 4.71, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 6704705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).