N-[(1R,2R)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-methylphenyl)-5-oxopentanamide

C29H36N2O5 — CID 118290375

IUPACN-[(1R,2R)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-methylphenyl)-5-oxopentanamide
SMILESCc1ccc(C(=O)CCCC(=O)N[C@H](CN2CCCC2)[C@@H](O)C2=COC=C(C3=CC=CCC3)O2)cc1
InChIInChI=1S/C29H36N2O5/c1-21-12-14-22(15-13-21)25(32)10-7-11-28(33)30-24(18-31-16-5-6-17-31)29(34)27-20-35-19-26(36-27)23-8-3-2-4-9-23/h2-3,8,12-15,19-20,24,29,34H,4-7,9-11,16-18H2,1H3,(H,30,33)/t24-,29-/m1/s1
InChIKeyMBTCJWKKAXEMHI-FUFSCUOVSA-N
MW492.62 g/mol
LogP4.30
Rot. Bonds11

About N-[(1R,2R)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-methylphenyl)-5-oxopentanamide

N-[(1R,2R)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-methylphenyl)-5-oxopentanamide (PubChem CID 118290375) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-[(1R,2R)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-methylphenyl)-5-oxopentanamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-methylphenyl)-5-oxopentanamide
PubChem CID118290375
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC NameN-[(1R,2R)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-methylphenyl)-5-oxopentanamide
SMILESCc1ccc(C(=O)CCCC(=O)N[C@H](CN2CCCC2)[C@@H](O)C2=COC=C(C3=CC=CCC3)O2)cc1
InChIInChI=1S/C29H36N2O5/c1-21-12-14-22(15-13-21)25(32)10-7-11-28(33)30-24(18-31-16-5-6-17-31)29(34)27-20-35-19-26(36-27)23-8-3-2-4-9-23/h2-3,8,12-15,19-20,24,29,34H,4-7,9-11,16-18H2,1H3,(H,30,33)/t24-,29-/m1/s1
InChIKeyMBTCJWKKAXEMHI-FUFSCUOVSA-N
XLogP4.30
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2R)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-methylphenyl)-5-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-methylphenyl)-5-oxopentanamide?
The IUPAC name of N-[(1R,2R)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-methylphenyl)-5-oxopentanamide (CID 118290375) is N-[(1R,2R)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-methylphenyl)-5-oxopentanamide.
What is the SMILES notation for N-[(1R,2R)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-methylphenyl)-5-oxopentanamide?
The canonical SMILES for N-[(1R,2R)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-methylphenyl)-5-oxopentanamide is Cc1ccc(C(=O)CCCC(=O)N[C@H](CN2CCCC2)[C@@H](O)C2=COC=C(C3=CC=CCC3)O2)cc1.
What is the InChIKey of N-[(1R,2R)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-methylphenyl)-5-oxopentanamide?
The InChIKey is MBTCJWKKAXEMHI-FUFSCUOVSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-21-12-14-22(15-13-21)25(32)10-7-11-28(33)30-24(18-31-16-5-6-17-31)29(34)27-20-35-19-26(36-27)23-8-3-2-4-9-23/h2-3,8,12-15,19-20,24,29,34H,4-7,9-11,16-18H2,1H3,(H,30,33)/t24-,29-/m1/s1.
What are the key properties of N-[(1R,2R)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-methylphenyl)-5-oxopentanamide?
N-[(1R,2R)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-methylphenyl)-5-oxopentanamide has a molecular weight of 492.62 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-methylphenyl)-5-oxopentanamide is sourced from PubChem (CID 118290375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).