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

C37H55N3O8 — CID 46897658

IUPAC(E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide
SMILESCc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCC(C)(C)N)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1C(C)C
InChIInChI=1S/C37H55N3O8/c1-20(2)25-17-27(42)26(32-31(45)30(44)29(43)28(18-41)48-32)16-24(25)15-23-11-10-22(14-21(23)3)12-13-35(4,5)33(46)40-37(8,9)34(47)39-19-36(6,7)38/h10-14,16-17,20,28-32,41-45H,15,18-19,38H2,1-9H3,(H,39,47)(H,40,46)/b13-12+/t28-,29-,30+,31-,32+/m1/s1
InChIKeyRAFSJONYFJBBHB-GPPPYNACSA-N
MW669.86 g/mol
LogP2.72
Rot. Bonds12

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

(E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide (PubChem CID 46897658) has the molecular formula C37H55N3O8 and a molecular weight of 669.86 g/mol. Its IUPAC name is (E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide
PubChem CID46897658
Molecular FormulaC37H55N3O8
Molecular Weight669.86 g/mol
Exact Mass669.40
IUPAC Name(E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide
SMILESCc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCC(C)(C)N)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1C(C)C
InChIInChI=1S/C37H55N3O8/c1-20(2)25-17-27(42)26(32-31(45)30(44)29(43)28(18-41)48-32)16-24(25)15-23-11-10-22(14-21(23)3)12-13-35(4,5)33(46)40-37(8,9)34(47)39-19-36(6,7)38/h10-14,16-17,20,28-32,41-45H,15,18-19,38H2,1-9H3,(H,39,47)(H,40,46)/b13-12+/t28-,29-,30+,31-,32+/m1/s1
InChIKeyRAFSJONYFJBBHB-GPPPYNACSA-N
XLogP2.72
TPSA194.60 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.86
LogP ≤ 52.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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

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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-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-dimethylbut-3-enamide?
The IUPAC name of (E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide (CID 46897658) is (E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-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-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-dimethylbut-3-enamide?
The canonical SMILES for (E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide is Cc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCC(C)(C)N)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)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide?
The InChIKey is RAFSJONYFJBBHB-GPPPYNACSA-N. The full InChI is InChI=1S/C37H55N3O8/c1-20(2)25-17-27(42)26(32-31(45)30(44)29(43)28(18-41)48-32)16-24(25)15-23-11-10-22(14-21(23)3)12-13-35(4,5)33(46)40-37(8,9)34(47)39-19-36(6,7)38/h10-14,16-17,20,28-32,41-45H,15,18-19,38H2,1-9H3,(H,39,47)(H,40,46)/b13-12+/t28-,29-,30+,31-,32+/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-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-dimethylbut-3-enamide?
(E)-N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-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-dimethylbut-3-enamide has a molecular weight of 669.86 g/mol, XLogP of 2.72, 12 rotatable bonds, 8 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-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-dimethylbut-3-enamide is sourced from PubChem (CID 46897658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).