(E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide

C38H57N3O8 — CID 46897565

About (E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide

(E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide (PubChem CID 46897565) has the molecular formula C38H57N3O8 and a molecular weight of 683.89 g/mol. Its IUPAC name is (E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide
• PubChem CID: 46897565
• Molecular Formula: C38H57N3O8
• Molecular Weight: 683.89 g/mol
• Exact Mass: 683.41
• IUPAC Name: (E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide
• SMILES: COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCC(C)(C)N)cc2C)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C38H57N3O8/c1-21(2)26-18-28(48-10)27(33-32(45)31(44)30(43)29(19-42)49-33)17-25(26)16-24-12-11-23(15-22(24)3)13-14-36(4,5)34(46)41-38(8,9)35(47)40-20-37(6,7)39/h11-15,17-18,21,29-33,42-45H,16,19-20,39H2,1-10H3,(H,40,47)(H,41,46)/b14-13+/t29-,30-,31+,32-,33+/m1/s1
• InChIKey: QJVWEELRAXACME-AODBJJFDSA-N
• XLogP: 3.02
• TPSA: 183.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.89
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide?

The IUPAC name of (E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide (CID 46897565) is (E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide.

What is the SMILES notation for (E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide?

The canonical SMILES for (E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide is COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCC(C)(C)N)cc2C)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide?

The InChIKey is QJVWEELRAXACME-AODBJJFDSA-N. The full InChI is InChI=1S/C38H57N3O8/c1-21(2)26-18-28(48-10)27(33-32(45)31(44)30(43)29(19-42)49-33)17-25(26)16-24-12-11-23(15-22(24)3)13-14-36(4,5)34(46)41-38(8,9)35(47)40-20-37(6,7)39/h11-15,17-18,21,29-33,42-45H,16,19-20,39H2,1-10H3,(H,40,47)(H,41,46)/b14-13+/t29-,30-,31+,32-,33+/m1/s1.

What are the key properties of (E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide?

(E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide has a molecular weight of 683.89 g/mol, XLogP of 3.02, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide is sourced from PubChem (CID 46897565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).