[(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

C28H36N2O7 — CID 6681987

IUPAC[(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)Nc1cccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CC[C@H](O)C3)O2)c1
InChIInChI=1S/C28H36N2O7/c1-17-25(15-30-12-11-24(33)14-30)36-28(37-26(17)21-9-7-20(16-31)8-10-21)22-5-4-6-23(13-22)29-27(34)18(2)35-19(3)32/h4-10,13,17-18,24-26,28,31,33H,11-12,14-16H2,1-3H3,(H,29,34)/t17-,18-,24-,25+,26?,28+/m0/s1
InChIKeySNUOKQRZHIWVBI-PQVHMOKYSA-N
MW512.60 g/mol
LogP2.93
Rot. Bonds8

About [(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

[(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (PubChem CID 6681987) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is [(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
PubChem CID6681987
Molecular FormulaC28H36N2O7
Molecular Weight512.60 g/mol
Exact Mass512.25
IUPAC Name[(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)Nc1cccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CC[C@H](O)C3)O2)c1
InChIInChI=1S/C28H36N2O7/c1-17-25(15-30-12-11-24(33)14-30)36-28(37-26(17)21-9-7-20(16-31)8-10-21)22-5-4-6-23(13-22)29-27(34)18(2)35-19(3)32/h4-10,13,17-18,24-26,28,31,33H,11-12,14-16H2,1-3H3,(H,29,34)/t17-,18-,24-,25+,26?,28+/m0/s1
InChIKeySNUOKQRZHIWVBI-PQVHMOKYSA-N
XLogP2.93
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate with MolForge

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Related Compounds

[(2S)-1-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6705197
[(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6681872
[1-[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 4185988
[1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 4217002
2,2,2-trichloro-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 5079614
2,3,4,5,6-pentafluoro-N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzamide
CID 6681989
[(2S)-1-[3-[(2R,4R,5S,6S)-4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6692327
tert-butyl 1-[[2-[3-(2-acetyloxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 5161592
[1-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 3477238
[(2S)-1-[3-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6681171
N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 4282562
N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6680468

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (CID 6681987) is [(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)Nc1cccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CC[C@H](O)C3)O2)c1.
What is the InChIKey of [(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?
The InChIKey is SNUOKQRZHIWVBI-PQVHMOKYSA-N. The full InChI is InChI=1S/C28H36N2O7/c1-17-25(15-30-12-11-24(33)14-30)36-28(37-26(17)21-9-7-20(16-31)8-10-21)22-5-4-6-23(13-22)29-27(34)18(2)35-19(3)32/h4-10,13,17-18,24-26,28,31,33H,11-12,14-16H2,1-3H3,(H,29,34)/t17-,18-,24-,25+,26?,28+/m0/s1.
What are the key properties of [(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?
[(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 512.60 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6681987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).