[(2S)-1-[[2-[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

C38H46N2O8 — CID 6684353

About [(2S)-1-[[2-[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

[(2S)-1-[[2-[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 6684353) has the molecular formula C38H46N2O8 and a molecular weight of 658.79 g/mol. Its IUPAC name is [(2S)-1-[[2-[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[[2-[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• PubChem CID: 6684353
• Molecular Formula: C38H46N2O8
• Molecular Weight: 658.79 g/mol
• Exact Mass: 658.33
• IUPAC Name: [(2S)-1-[[2-[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)C(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCC4(CC3)OCCO4)[C@H](C)[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C38H46N2O8/c1-25-34(23-40-18-16-38(17-19-40)44-20-21-45-38)47-37(48-35(25)30-10-8-28(24-41)9-11-30)31-14-12-29(13-15-31)33-7-5-4-6-32(33)22-39-36(43)26(2)46-27(3)42/h4-15,25-26,34-35,37,41H,16-24H2,1-3H3,(H,39,43)/t25-,26-,34+,35+,37+/m0/s1
• InChIKey: JBEOFYQHRRPXLV-CVASQDMASA-N
• XLogP: 5.04
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.79
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[[2-[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (CID 6684353) is [(2S)-1-[[2-[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[[2-[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[[2-[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCC4(CC3)OCCO4)[C@H](C)[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of [(2S)-1-[[2-[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The InChIKey is JBEOFYQHRRPXLV-CVASQDMASA-N. The full InChI is InChI=1S/C38H46N2O8/c1-25-34(23-40-18-16-38(17-19-40)44-20-21-45-38)47-37(48-35(25)30-10-8-28(24-41)9-11-30)31-14-12-29(13-15-31)33-7-5-4-6-32(33)22-39-36(43)26(2)46-27(3)42/h4-15,25-26,34-35,37,41H,16-24H2,1-3H3,(H,39,43)/t25-,26-,34+,35+,37+/m0/s1.

What are the key properties of [(2S)-1-[[2-[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

[(2S)-1-[[2-[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 658.79 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[2-[4-[(2S,4S,5R,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6684353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).