(3R,4R,5S)-4-acetamido-5-[[6-methoxy-3-(propanoylamino)-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

C23H34N4O6 — CID 155547231

IUPAC(3R,4R,5S)-4-acetamido-5-[[6-methoxy-3-(propanoylamino)-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(=O)Nc1ccc(OC)nc1N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIInChI=1S/C23H34N4O6/c1-6-15(7-2)33-18-12-14(23(30)31)11-17(21(18)24-13(4)28)26-22-16(25-19(29)8-3)9-10-20(27-22)32-5/h9-10,12,15,17-18,21H,6-8,11H2,1-5H3,(H,24,28)(H,25,29)(H,26,27)(H,30,31)/t17-,18+,21+/m0/s1
InChIKeyKXMADFYWKLBABS-WAOWUJCRSA-N
MW462.55 g/mol
LogP2.71
Rot. Bonds11

About (3R,4R,5S)-4-acetamido-5-[[6-methoxy-3-(propanoylamino)-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-[[6-methoxy-3-(propanoylamino)-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 155547231) has the molecular formula C23H34N4O6 and a molecular weight of 462.55 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-[[6-methoxy-3-(propanoylamino)-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-[[6-methoxy-3-(propanoylamino)-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID155547231
Molecular FormulaC23H34N4O6
Molecular Weight462.55 g/mol
Exact Mass462.25
IUPAC Name(3R,4R,5S)-4-acetamido-5-[[6-methoxy-3-(propanoylamino)-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(=O)Nc1ccc(OC)nc1N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIInChI=1S/C23H34N4O6/c1-6-15(7-2)33-18-12-14(23(30)31)11-17(21(18)24-13(4)28)26-22-16(25-19(29)8-3)9-10-20(27-22)32-5/h9-10,12,15,17-18,21H,6-8,11H2,1-5H3,(H,24,28)(H,25,29)(H,26,27)(H,30,31)/t17-,18+,21+/m0/s1
InChIKeyKXMADFYWKLBABS-WAOWUJCRSA-N
XLogP2.71
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R,4R,5S)-4-acetamido-5-[[6-methoxy-3-(propanoylamino)-2-pyridinyl]amino]-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-[[6-methoxy-3-(propanoylamino)-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-[[6-methoxy-3-(propanoylamino)-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 155547231) is (3R,4R,5S)-4-acetamido-5-[[6-methoxy-3-(propanoylamino)-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-[[6-methoxy-3-(propanoylamino)-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-[[6-methoxy-3-(propanoylamino)-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(=O)Nc1ccc(OC)nc1N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-[[6-methoxy-3-(propanoylamino)-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is KXMADFYWKLBABS-WAOWUJCRSA-N. The full InChI is InChI=1S/C23H34N4O6/c1-6-15(7-2)33-18-12-14(23(30)31)11-17(21(18)24-13(4)28)26-22-16(25-19(29)8-3)9-10-20(27-22)32-5/h9-10,12,15,17-18,21H,6-8,11H2,1-5H3,(H,24,28)(H,25,29)(H,26,27)(H,30,31)/t17-,18+,21+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-[[6-methoxy-3-(propanoylamino)-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-[[6-methoxy-3-(propanoylamino)-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 2.71, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-[[6-methoxy-3-(propanoylamino)-2-pyridinyl]amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 155547231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).