methyl (2S)-2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate

C50H53N3O6 — CID 6685953

About methyl (2S)-2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate

methyl (2S)-2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (PubChem CID 6685953) has the molecular formula C50H53N3O6 and a molecular weight of 791.99 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
• PubChem CID: 6685953
• Molecular Formula: C50H53N3O6
• Molecular Weight: 791.99 g/mol
• Exact Mass: 791.39
• IUPAC Name: methyl (2S)-2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN(C)[C@H](C)c4ccc5ccccc5c4)[C@H](C)[C@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C50H53N3O6/c1-33-46(31-53(3)34(2)42-26-23-38-14-8-9-15-44(38)29-42)58-49(59-47(33)40-19-17-36(32-54)18-20-40)41-24-21-39(22-25-41)43-16-10-13-37(27-43)30-51-50(56)52-45(48(55)57-4)28-35-11-6-5-7-12-35/h5-27,29,33-34,45-47,49,54H,28,30-32H2,1-4H3,(H2,51,52,56)/t33-,34+,45-,46+,47+,49+/m0/s1
• InChIKey: CIQGRVJIMSVBNM-PCGWBVKKSA-N
• XLogP: 9.07
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.99
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate (CID 6685953) is methyl (2S)-2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN(C)[C@H](C)c4ccc5ccccc5c4)[C@H](C)[C@H](c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of methyl (2S)-2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

The InChIKey is CIQGRVJIMSVBNM-PCGWBVKKSA-N. The full InChI is InChI=1S/C50H53N3O6/c1-33-46(31-53(3)34(2)42-26-23-38-14-8-9-15-44(38)29-42)58-49(59-47(33)40-19-17-36(32-54)18-20-40)41-24-21-39(22-25-41)43-16-10-13-37(27-43)30-51-50(56)52-45(48(55)57-4)28-35-11-6-5-7-12-35/h5-27,29,33-34,45-47,49,54H,28,30-32H2,1-4H3,(H2,51,52,56)/t33-,34+,45-,46+,47+,49+/m0/s1.

What are the key properties of methyl (2S)-2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate?

methyl (2S)-2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate has a molecular weight of 791.99 g/mol, XLogP of 9.07, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6685953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).