(E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide

C38H55N3O8 — CID 46897567

About (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide

(E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide (PubChem CID 46897567) has the molecular formula C38H55N3O8 and a molecular weight of 681.87 g/mol. Its IUPAC name is (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide.

Molecular Properties

• Compound Name: (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide
• PubChem CID: 46897567
• Molecular Formula: C38H55N3O8
• Molecular Weight: 681.87 g/mol
• Exact Mass: 681.40
• IUPAC Name: (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide
• SMILES: COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)N3CCN(C)CC3)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C38H55N3O8/c1-23(2)27-21-29(48-8)28(34-33(45)32(44)31(43)30(22-42)49-34)20-26(27)19-25-11-9-24(10-12-25)13-14-37(3,4)35(46)39-38(5,6)36(47)41-17-15-40(7)16-18-41/h9-14,20-21,23,30-34,42-45H,15-19,22H2,1-8H3,(H,39,46)/b14-13+/t30-,31-,32+,33-,34+/m1/s1
• InChIKey: UVALLTVYZWUCHO-KZQLAFBTSA-N
• XLogP: 2.63
• TPSA: 152.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.87
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide?

The IUPAC name of (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide (CID 46897567) is (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide.

What is the SMILES notation for (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide?

The canonical SMILES for (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide is COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)N3CCN(C)CC3)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide?

The InChIKey is UVALLTVYZWUCHO-KZQLAFBTSA-N. The full InChI is InChI=1S/C38H55N3O8/c1-23(2)27-21-29(48-8)28(34-33(45)32(44)31(43)30(22-42)49-34)20-26(27)19-25-11-9-24(10-12-25)13-14-37(3,4)35(46)39-38(5,6)36(47)41-17-15-40(7)16-18-41/h9-14,20-21,23,30-34,42-45H,15-19,22H2,1-8H3,(H,39,46)/b14-13+/t30-,31-,32+,33-,34+/m1/s1.

What are the key properties of (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide?

(E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide has a molecular weight of 681.87 g/mol, XLogP of 2.63, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[4-[[4-methoxy-2-propan-2-yl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethyl-N-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide is sourced from PubChem (CID 46897567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).