(3R,4R,5S)-4-acetamido-5-[[4-(furan-2-ylmethoxy)phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

C26H34N2O6 — CID 162660691

IUPAC(3R,4R,5S)-4-acetamido-5-[[4-(furan-2-ylmethoxy)phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccco3)cc2)[C@H]1NC(C)=O
InChIInChI=1S/C26H34N2O6/c1-4-20(5-2)34-24-14-19(26(30)31)13-23(25(24)28-17(3)29)27-15-18-8-10-21(11-9-18)33-16-22-7-6-12-32-22/h6-12,14,20,23-25,27H,4-5,13,15-16H2,1-3H3,(H,28,29)(H,30,31)/t23-,24+,25+/m0/s1
InChIKeyYRJMMPMXPGFADE-ISJGIBHGSA-N
MW470.57 g/mol
LogP3.81
Rot. Bonds12

About (3R,4R,5S)-4-acetamido-5-[[4-(furan-2-ylmethoxy)phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-[[4-(furan-2-ylmethoxy)phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 162660691) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-[[4-(furan-2-ylmethoxy)phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-[[4-(furan-2-ylmethoxy)phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID162660691
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name(3R,4R,5S)-4-acetamido-5-[[4-(furan-2-ylmethoxy)phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccco3)cc2)[C@H]1NC(C)=O
InChIInChI=1S/C26H34N2O6/c1-4-20(5-2)34-24-14-19(26(30)31)13-23(25(24)28-17(3)29)27-15-18-8-10-21(11-9-18)33-16-22-7-6-12-32-22/h6-12,14,20,23-25,27H,4-5,13,15-16H2,1-3H3,(H,28,29)(H,30,31)/t23-,24+,25+/m0/s1
InChIKeyYRJMMPMXPGFADE-ISJGIBHGSA-N
XLogP3.81
TPSA110.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,4R,5S)-4-acetamido-5-[[4-(furan-2-ylmethoxy)phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-[[4-(furan-2-ylmethoxy)phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-[[4-(furan-2-ylmethoxy)phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 162660691) is (3R,4R,5S)-4-acetamido-5-[[4-(furan-2-ylmethoxy)phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-[[4-(furan-2-ylmethoxy)phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-[[4-(furan-2-ylmethoxy)phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccco3)cc2)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-[[4-(furan-2-ylmethoxy)phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is YRJMMPMXPGFADE-ISJGIBHGSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-4-20(5-2)34-24-14-19(26(30)31)13-23(25(24)28-17(3)29)27-15-18-8-10-21(11-9-18)33-16-22-7-6-12-32-22/h6-12,14,20,23-25,27H,4-5,13,15-16H2,1-3H3,(H,28,29)(H,30,31)/t23-,24+,25+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-[[4-(furan-2-ylmethoxy)phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-[[4-(furan-2-ylmethoxy)phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 470.57 g/mol, XLogP of 3.81, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-[[4-(furan-2-ylmethoxy)phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 162660691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).