[(2S)-1-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

C29H38N2O6 — CID 6680115

About [(2S)-1-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate

[(2S)-1-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 6680115) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is [(2S)-1-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• PubChem CID: 6680115
• Molecular Formula: C29H38N2O6
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.27
• IUPAC Name: [(2S)-1-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
• SMILES: C=CCN(C)C[C@H]1OC(c2ccc(CNC(=O)[C@H](C)OC(C)=O)cc2)OC(c2ccc(CO)cc2)[C@H]1C
• InChI: InChI=1S/C29H38N2O6/c1-6-15-31(5)17-26-19(2)27(24-11-9-23(18-32)10-12-24)37-29(36-26)25-13-7-22(8-14-25)16-30-28(34)20(3)35-21(4)33/h6-14,19-20,26-27,29,32H,1,15-18H2,2-5H3,(H,30,34)/t19-,20-,26+,27?,29?/m0/s1
• InChIKey: RFXBXYIUAGEWND-UKYPXGDHSA-N
• XLogP: 3.66
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate (CID 6680115) is [(2S)-1-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is C=CCN(C)C[C@H]1OC(c2ccc(CNC(=O)[C@H](C)OC(C)=O)cc2)OC(c2ccc(CO)cc2)[C@H]1C.

What is the InChIKey of [(2S)-1-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

The InChIKey is RFXBXYIUAGEWND-UKYPXGDHSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-6-15-31(5)17-26-19(2)27(24-11-9-23(18-32)10-12-24)37-29(36-26)25-13-7-22(8-14-25)16-30-28(34)20(3)35-21(4)33/h6-14,19-20,26-27,29,32H,1,15-18H2,2-5H3,(H,30,34)/t19-,20-,26+,27?,29?/m0/s1.

What are the key properties of [(2S)-1-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate?

[(2S)-1-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 510.63 g/mol, XLogP of 3.66, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6680115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).