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

C40H47N3O7 — CID 6690847

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

methyl (2S)-2-[[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 6690847) has the molecular formula C40H47N3O7 and a molecular weight of 681.83 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• PubChem CID: 6690847
• Molecular Formula: C40H47N3O7
• Molecular Weight: 681.83 g/mol
• Exact Mass: 681.34
• IUPAC Name: methyl (2S)-2-[[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN(C)[C@H](C)[C@@H](O)c3ccccc3)O2)c1
• InChI: InChI=1S/C40H47N3O7/c1-26-35(24-43(3)27(2)36(45)30-14-9-6-10-15-30)49-39(50-37(26)31-20-18-29(25-44)19-21-31)32-16-11-17-33(23-32)41-40(47)42-34(38(46)48-4)22-28-12-7-5-8-13-28/h5-21,23,26-27,34-37,39,44-45H,22,24-25H2,1-4H3,(H2,41,42,47)/t26-,27-,34+,35+,36-,37?,39+/m1/s1
• InChIKey: AEBWJTSTPWSNSQ-MTORAVQZSA-N
• XLogP: 5.93
• TPSA: 129.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.83
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (CID 6690847) is methyl (2S)-2-[[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

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

The canonical SMILES for methyl (2S)-2-[[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CN(C)[C@H](C)[C@@H](O)c3ccccc3)O2)c1.

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

The InChIKey is AEBWJTSTPWSNSQ-MTORAVQZSA-N. The full InChI is InChI=1S/C40H47N3O7/c1-26-35(24-43(3)27(2)36(45)30-14-9-6-10-15-30)49-39(50-37(26)31-20-18-29(25-44)19-21-31)32-16-11-17-33(23-32)41-40(47)42-34(38(46)48-4)22-28-12-7-5-8-13-28/h5-21,23,26-27,34-37,39,44-45H,22,24-25H2,1-4H3,(H2,41,42,47)/t26-,27-,34+,35+,36-,37?,39+/m1/s1.

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

methyl (2S)-2-[[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 681.83 g/mol, XLogP of 5.93, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6690847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).