(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide

C29H39NO8S — CID 133081758

IUPAC(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(/C=C/CCC(=O)NC(CO)(CO)CO)cc3)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H39NO8S/c1-18-7-12-21(27-25(36)24(35)26(37)28(38-27)39-2)14-22(18)13-20-10-8-19(9-11-20)5-3-4-6-23(34)30-29(15-31,16-32)17-33/h3,5,7-12,14,24-28,31-33,35-37H,4,6,13,15-17H2,1-2H3,(H,30,34)/b5-3+/t24-,25?,26+,27+,28-/m1/s1
InChIKeyHSOCWCXBKCOOFF-WHPABAHTSA-N
MW561.70 g/mol
LogP1.05
Rot. Bonds12

About (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide

(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide (PubChem CID 133081758) has the molecular formula C29H39NO8S and a molecular weight of 561.70 g/mol. Its IUPAC name is (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide.

Molecular Properties

Compound Name(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide
PubChem CID133081758
Molecular FormulaC29H39NO8S
Molecular Weight561.70 g/mol
Exact Mass561.24
IUPAC Name(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(/C=C/CCC(=O)NC(CO)(CO)CO)cc3)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H39NO8S/c1-18-7-12-21(27-25(36)24(35)26(37)28(38-27)39-2)14-22(18)13-20-10-8-19(9-11-20)5-3-4-6-23(34)30-29(15-31,16-32)17-33/h3,5,7-12,14,24-28,31-33,35-37H,4,6,13,15-17H2,1-2H3,(H,30,34)/b5-3+/t24-,25?,26+,27+,28-/m1/s1
InChIKeyHSOCWCXBKCOOFF-WHPABAHTSA-N
XLogP1.05
TPSA159.71 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 51.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide?
The IUPAC name of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide (CID 133081758) is (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide.
What is the SMILES notation for (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide?
The canonical SMILES for (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(/C=C/CCC(=O)NC(CO)(CO)CO)cc3)c2)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide?
The InChIKey is HSOCWCXBKCOOFF-WHPABAHTSA-N. The full InChI is InChI=1S/C29H39NO8S/c1-18-7-12-21(27-25(36)24(35)26(37)28(38-27)39-2)14-22(18)13-20-10-8-19(9-11-20)5-3-4-6-23(34)30-29(15-31,16-32)17-33/h3,5,7-12,14,24-28,31-33,35-37H,4,6,13,15-17H2,1-2H3,(H,30,34)/b5-3+/t24-,25?,26+,27+,28-/m1/s1.
What are the key properties of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide?
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide has a molecular weight of 561.70 g/mol, XLogP of 1.05, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide is sourced from PubChem (CID 133081758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).