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

C21H28N4O6 — CID 155453688

IUPAC(3R,4R,5S)-4-acetamido-5-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccco3)n2)[C@H]1NC(C)=O
InChIInChI=1S/C21H28N4O6/c1-4-14(5-2)30-17-10-13(21(27)28)9-15(19(17)23-12(3)26)22-11-18-24-20(31-25-18)16-7-6-8-29-16/h6-8,10,14-15,17,19,22H,4-5,9,11H2,1-3H3,(H,23,26)(H,27,28)/t15-,17+,19+/m0/s1
InChIKeyOUAATRQQWSACJD-KVSKMBFKSA-N
MW432.48 g/mol
LogP2.28
Rot. Bonds10

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

(3R,4R,5S)-4-acetamido-5-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 155453688) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID155453688
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Name(3R,4R,5S)-4-acetamido-5-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccco3)n2)[C@H]1NC(C)=O
InChIInChI=1S/C21H28N4O6/c1-4-14(5-2)30-17-10-13(21(27)28)9-15(19(17)23-12(3)26)22-11-18-24-20(31-25-18)16-7-6-8-29-16/h6-8,10,14-15,17,19,22H,4-5,9,11H2,1-3H3,(H,23,26)(H,27,28)/t15-,17+,19+/m0/s1
InChIKeyOUAATRQQWSACJD-KVSKMBFKSA-N
XLogP2.28
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 155453688) is (3R,4R,5S)-4-acetamido-5-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccco3)n2)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is OUAATRQQWSACJD-KVSKMBFKSA-N. The full InChI is InChI=1S/C21H28N4O6/c1-4-14(5-2)30-17-10-13(21(27)28)9-15(19(17)23-12(3)26)22-11-18-24-20(31-25-18)16-7-6-8-29-16/h6-8,10,14-15,17,19,22H,4-5,9,11H2,1-3H3,(H,23,26)(H,27,28)/t15-,17+,19+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 432.48 g/mol, XLogP of 2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 155453688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).