methyl (2S)-2-[[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

C37H41N3O6 — CID 6706559

About methyl (2S)-2-[[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

methyl (2S)-2-[[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 6706559) has the molecular formula C37H41N3O6 and a molecular weight of 623.75 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• PubChem CID: 6706559
• Molecular Formula: C37H41N3O6
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.30
• IUPAC Name: methyl (2S)-2-[[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc([C@@H]2O[C@H](CN(C)Cc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C37H41N3O6/c1-40(23-27-11-7-4-8-12-27)24-32-22-34(29-15-13-28(25-41)14-16-29)46-36(45-32)30-17-19-31(20-18-30)38-37(43)39-33(35(42)44-2)21-26-9-5-3-6-10-26/h3-20,32-34,36,41H,21-25H2,1-2H3,(H2,38,39,43)/t32-,33-,34+,36+/m0/s1
• InChIKey: RMCSHKBDWOGCNI-CDIJKSGCSA-N
• XLogP: 5.76
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (CID 6706559) is methyl (2S)-2-[[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

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

The canonical SMILES for methyl (2S)-2-[[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc([C@@H]2O[C@H](CN(C)Cc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is RMCSHKBDWOGCNI-CDIJKSGCSA-N. The full InChI is InChI=1S/C37H41N3O6/c1-40(23-27-11-7-4-8-12-27)24-32-22-34(29-15-13-28(25-41)14-16-29)46-36(45-32)30-17-19-31(20-18-30)38-37(43)39-33(35(42)44-2)21-26-9-5-3-6-10-26/h3-20,32-34,36,41H,21-25H2,1-2H3,(H2,38,39,43)/t32-,33-,34+,36+/m0/s1.

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

methyl (2S)-2-[[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 623.75 g/mol, XLogP of 5.76, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6706559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).