(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]-3-methylphenyl]-2,2-dimethyl-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-1-oxopropan-2-yl]but-3-enamide

C41H62N4O8 — CID 155511498

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]-3-methylphenyl]-2,2-dimethyl-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-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]-3-methylphenyl]-2,2-dimethyl-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-1-oxopropan-2-yl]but-3-enamide (PubChem CID 155511498) has the molecular formula C41H62N4O8 and a molecular weight of 738.97 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]-3-methylphenyl]-2,2-dimethyl-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-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]-3-methylphenyl]-2,2-dimethyl-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-1-oxopropan-2-yl]but-3-enamide
• PubChem CID: 155511498
• Molecular Formula: C41H62N4O8
• Molecular Weight: 738.97 g/mol
• Exact Mass: 738.46
• 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]-3-methylphenyl]-2,2-dimethyl-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-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)NCCN3CCN(C)CC3)cc2C)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C41H62N4O8/c1-25(2)30-23-32(52-9)31(37-36(49)35(48)34(47)33(24-46)53-37)22-29(30)21-28-11-10-27(20-26(28)3)12-13-40(4,5)38(50)43-41(6,7)39(51)42-14-15-45-18-16-44(8)17-19-45/h10-13,20,22-23,25,33-37,46-49H,14-19,21,24H2,1-9H3,(H,42,51)(H,43,50)/b13-12+/t33-,34-,35+,36-,37+/m1/s1
• InChIKey: YTPORTKEKSADLI-PUNYWUMCSA-N
• XLogP: 2.53
• TPSA: 164.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.97
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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]-3-methylphenyl]-2,2-dimethyl-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-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]-3-methylphenyl]-2,2-dimethyl-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-1-oxopropan-2-yl]but-3-enamide (CID 155511498) 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]-3-methylphenyl]-2,2-dimethyl-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-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]-3-methylphenyl]-2,2-dimethyl-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-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]-3-methylphenyl]-2,2-dimethyl-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-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)NCCN3CCN(C)CC3)cc2C)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]-3-methylphenyl]-2,2-dimethyl-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-1-oxopropan-2-yl]but-3-enamide?

The InChIKey is YTPORTKEKSADLI-PUNYWUMCSA-N. The full InChI is InChI=1S/C41H62N4O8/c1-25(2)30-23-32(52-9)31(37-36(49)35(48)34(47)33(24-46)53-37)22-29(30)21-28-11-10-27(20-26(28)3)12-13-40(4,5)38(50)43-41(6,7)39(51)42-14-15-45-18-16-44(8)17-19-45/h10-13,20,22-23,25,33-37,46-49H,14-19,21,24H2,1-9H3,(H,42,51)(H,43,50)/b13-12+/t33-,34-,35+,36-,37+/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]-3-methylphenyl]-2,2-dimethyl-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-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]-3-methylphenyl]-2,2-dimethyl-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-1-oxopropan-2-yl]but-3-enamide has a molecular weight of 738.97 g/mol, XLogP of 2.53, 14 rotatable bonds, 6 hydrogen bond donors, and 10 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]-3-methylphenyl]-2,2-dimethyl-N-[2-methyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-1-oxopropan-2-yl]but-3-enamide is sourced from PubChem (CID 155511498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).