(E)-4-[4-[[4-hydroxy-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-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide

C38H55N3O8 — CID 46897476

IUPAC(E)-4-[4-[[4-hydroxy-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-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide
SMILESCc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)N2CCN(C)CC2)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1C(C)C
InChIInChI=1S/C38H55N3O8/c1-22(2)27-20-29(43)28(34-33(46)32(45)31(44)30(21-42)49-34)19-26(27)18-25-10-9-24(17-23(25)3)11-12-37(4,5)35(47)39-38(6,7)36(48)41-15-13-40(8)14-16-41/h9-12,17,19-20,22,30-34,42-46H,13-16,18,21H2,1-8H3,(H,39,47)/b12-11+/t30-,31-,32+,33-,34+/m1/s1
InChIKeyRMBOTJRAGDPPOL-ZGMHKKTQSA-N
MW681.87 g/mol
LogP2.64
Rot. Bonds10

About (E)-4-[4-[[4-hydroxy-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-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide

(E)-4-[4-[[4-hydroxy-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-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide (PubChem CID 46897476) has the molecular formula C38H55N3O8 and a molecular weight of 681.87 g/mol. Its IUPAC name is (E)-4-[4-[[4-hydroxy-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-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide.

Molecular Properties

Compound Name(E)-4-[4-[[4-hydroxy-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-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide
PubChem CID46897476
Molecular FormulaC38H55N3O8
Molecular Weight681.87 g/mol
Exact Mass681.40
IUPAC Name(E)-4-[4-[[4-hydroxy-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-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide
SMILESCc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)N2CCN(C)CC2)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1C(C)C
InChIInChI=1S/C38H55N3O8/c1-22(2)27-20-29(43)28(34-33(46)32(45)31(44)30(21-42)49-34)19-26(27)18-25-10-9-24(17-23(25)3)11-12-37(4,5)35(47)39-38(6,7)36(48)41-15-13-40(8)14-16-41/h9-12,17,19-20,22,30-34,42-46H,13-16,18,21H2,1-8H3,(H,39,47)/b12-11+/t30-,31-,32+,33-,34+/m1/s1
InChIKeyRMBOTJRAGDPPOL-ZGMHKKTQSA-N
XLogP2.64
TPSA163.03 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.87
LogP ≤ 52.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (E)-4-[4-[[4-hydroxy-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-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[[4-hydroxy-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-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide?
The IUPAC name of (E)-4-[4-[[4-hydroxy-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-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide (CID 46897476) is (E)-4-[4-[[4-hydroxy-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-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide.
What is the SMILES notation for (E)-4-[4-[[4-hydroxy-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-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide?
The canonical SMILES for (E)-4-[4-[[4-hydroxy-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-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide is Cc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)N2CCN(C)CC2)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1C(C)C.
What is the InChIKey of (E)-4-[4-[[4-hydroxy-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-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide?
The InChIKey is RMBOTJRAGDPPOL-ZGMHKKTQSA-N. The full InChI is InChI=1S/C38H55N3O8/c1-22(2)27-20-29(43)28(34-33(46)32(45)31(44)30(21-42)49-34)19-26(27)18-25-10-9-24(17-23(25)3)11-12-37(4,5)35(47)39-38(6,7)36(48)41-15-13-40(8)14-16-41/h9-12,17,19-20,22,30-34,42-46H,13-16,18,21H2,1-8H3,(H,39,47)/b12-11+/t30-,31-,32+,33-,34+/m1/s1.
What are the key properties of (E)-4-[4-[[4-hydroxy-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-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide?
(E)-4-[4-[[4-hydroxy-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-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide has a molecular weight of 681.87 g/mol, XLogP of 2.64, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[[4-hydroxy-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-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]but-3-enamide is sourced from PubChem (CID 46897476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).