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

C26H34N2O5 — CID 155453925

IUPAC(3R,4R,5S)-4-acetamido-5-[[5-(2-methylphenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3C)o2)[C@H]1NC(C)=O
InChIInChI=1S/C26H34N2O5/c1-5-19(6-2)32-24-14-18(26(30)31)13-22(25(24)28-17(4)29)27-15-20-11-12-23(33-20)21-10-8-7-9-16(21)3/h7-12,14,19,22,24-25,27H,5-6,13,15H2,1-4H3,(H,28,29)(H,30,31)/t22-,24+,25+/m0/s1
InChIKeyZDPIGLYOLKPJSU-ICDZXHCJSA-N
MW454.57 g/mol
LogP4.21
Rot. Bonds10

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

(3R,4R,5S)-4-acetamido-5-[[5-(2-methylphenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 155453925) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-[[5-(2-methylphenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-[[5-(2-methylphenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID155453925
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name(3R,4R,5S)-4-acetamido-5-[[5-(2-methylphenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3C)o2)[C@H]1NC(C)=O
InChIInChI=1S/C26H34N2O5/c1-5-19(6-2)32-24-14-18(26(30)31)13-22(25(24)28-17(4)29)27-15-20-11-12-23(33-20)21-10-8-7-9-16(21)3/h7-12,14,19,22,24-25,27H,5-6,13,15H2,1-4H3,(H,28,29)(H,30,31)/t22-,24+,25+/m0/s1
InChIKeyZDPIGLYOLKPJSU-ICDZXHCJSA-N
XLogP4.21
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-[[5-(2-methylphenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-[[5-(2-methylphenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 155453925) is (3R,4R,5S)-4-acetamido-5-[[5-(2-methylphenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-[[5-(2-methylphenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-[[5-(2-methylphenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3C)o2)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-[[5-(2-methylphenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is ZDPIGLYOLKPJSU-ICDZXHCJSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-5-19(6-2)32-24-14-18(26(30)31)13-22(25(24)28-17(4)29)27-15-20-11-12-23(33-20)21-10-8-7-9-16(21)3/h7-12,14,19,22,24-25,27H,5-6,13,15H2,1-4H3,(H,28,29)(H,30,31)/t22-,24+,25+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-[[5-(2-methylphenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-[[5-(2-methylphenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 454.57 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-[[5-(2-methylphenyl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 155453925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).