(E)-N-[1-[2-(dimethylamino)ethylamino]-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 46897478

IUPAC(E)-N-[1-[2-(dimethylamino)ethylamino]-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
SMILESCOc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCCN(C)C)cc2C)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C38H57N3O8/c1-22(2)27-20-29(48-10)28(34-33(45)32(44)31(43)30(21-42)49-34)19-26(27)18-25-12-11-24(17-23(25)3)13-14-37(4,5)35(46)40-38(6,7)36(47)39-15-16-41(8)9/h11-14,17,19-20,22,30-34,42-45H,15-16,18,21H2,1-10H3,(H,39,47)(H,40,46)/b14-13+/t30-,31-,32+,33-,34+/m1/s1
InChIKeyNLKATOLXXRSTBZ-KZQLAFBTSA-N
MW683.89 g/mol
LogP2.84
Rot. Bonds14

About (E)-N-[1-[2-(dimethylamino)ethylamino]-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-(dimethylamino)ethylamino]-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 46897478) has the molecular formula C38H57N3O8 and a molecular weight of 683.89 g/mol. Its IUPAC name is (E)-N-[1-[2-(dimethylamino)ethylamino]-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-(dimethylamino)ethylamino]-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 CID46897478
Molecular FormulaC38H57N3O8
Molecular Weight683.89 g/mol
Exact Mass683.41
IUPAC Name(E)-N-[1-[2-(dimethylamino)ethylamino]-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
SMILESCOc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCCN(C)C)cc2C)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C38H57N3O8/c1-22(2)27-20-29(48-10)28(34-33(45)32(44)31(43)30(21-42)49-34)19-26(27)18-25-12-11-24(17-23(25)3)13-14-37(4,5)35(46)40-38(6,7)36(47)39-15-16-41(8)9/h11-14,17,19-20,22,30-34,42-45H,15-16,18,21H2,1-10H3,(H,39,47)(H,40,46)/b14-13+/t30-,31-,32+,33-,34+/m1/s1
InChIKeyNLKATOLXXRSTBZ-KZQLAFBTSA-N
XLogP2.84
TPSA160.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.89
LogP ≤ 52.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (E)-N-[1-[2-(dimethylamino)ethylamino]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[2-(dimethylamino)ethylamino]-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-(dimethylamino)ethylamino]-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 46897478) is (E)-N-[1-[2-(dimethylamino)ethylamino]-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-(dimethylamino)ethylamino]-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-(dimethylamino)ethylamino]-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)NCCN(C)C)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-(dimethylamino)ethylamino]-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 NLKATOLXXRSTBZ-KZQLAFBTSA-N. The full InChI is InChI=1S/C38H57N3O8/c1-22(2)27-20-29(48-10)28(34-33(45)32(44)31(43)30(21-42)49-34)19-26(27)18-25-12-11-24(17-23(25)3)13-14-37(4,5)35(46)40-38(6,7)36(47)39-15-16-41(8)9/h11-14,17,19-20,22,30-34,42-45H,15-16,18,21H2,1-10H3,(H,39,47)(H,40,46)/b14-13+/t30-,31-,32+,33-,34+/m1/s1.
What are the key properties of (E)-N-[1-[2-(dimethylamino)ethylamino]-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-(dimethylamino)ethylamino]-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 2.84, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[2-(dimethylamino)ethylamino]-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 46897478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).