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

C25H33N3O6 — CID 155453858

IUPAC(3R,4R,5S)-4-acetamido-5-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(-c3ccc(OC)cc3)on2)[C@H]1NC(C)=O
InChIInChI=1S/C25H33N3O6/c1-5-19(6-2)33-23-12-17(25(30)31)11-21(24(23)27-15(3)29)26-14-18-13-22(34-28-18)16-7-9-20(32-4)10-8-16/h7-10,12-13,19,21,23-24,26H,5-6,11,14H2,1-4H3,(H,27,29)(H,30,31)/t21-,23+,24+/m0/s1
InChIKeyRCCKBHJBUOMNPQ-QPTUXGOLSA-N
MW471.55 g/mol
LogP3.30
Rot. Bonds11

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

(3R,4R,5S)-4-acetamido-5-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 155453858) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID155453858
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name(3R,4R,5S)-4-acetamido-5-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(-c3ccc(OC)cc3)on2)[C@H]1NC(C)=O
InChIInChI=1S/C25H33N3O6/c1-5-19(6-2)33-23-12-17(25(30)31)11-21(24(23)27-15(3)29)26-14-18-13-22(34-28-18)16-7-9-20(32-4)10-8-16/h7-10,12-13,19,21,23-24,26H,5-6,11,14H2,1-4H3,(H,27,29)(H,30,31)/t21-,23+,24+/m0/s1
InChIKeyRCCKBHJBUOMNPQ-QPTUXGOLSA-N
XLogP3.30
TPSA122.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 155453858) is (3R,4R,5S)-4-acetamido-5-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(-c3ccc(OC)cc3)on2)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is RCCKBHJBUOMNPQ-QPTUXGOLSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-5-19(6-2)33-23-12-17(25(30)31)11-21(24(23)27-15(3)29)26-14-18-13-22(34-28-18)16-7-9-20(32-4)10-8-16/h7-10,12-13,19,21,23-24,26H,5-6,11,14H2,1-4H3,(H,27,29)(H,30,31)/t21-,23+,24+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 471.55 g/mol, XLogP of 3.30, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 155453858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).