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

C24H33N3O6 — CID 155438988

IUPAC(3R,4R,5S)-4-acetamido-5-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)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(-c3c(C)noc3C)o2)[C@H]1NC(C)=O
InChIInChI=1S/C24H33N3O6/c1-6-17(7-2)31-21-11-16(24(29)30)10-19(23(21)26-15(5)28)25-12-18-8-9-20(32-18)22-13(3)27-33-14(22)4/h8-9,11,17,19,21,23,25H,6-7,10,12H2,1-5H3,(H,26,28)(H,29,30)/t19-,21+,23+/m0/s1
InChIKeyZQUKRVSIPSPHDV-XKCSPQBFSA-N
MW459.54 g/mol
LogP3.50
Rot. Bonds10

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

(3R,4R,5S)-4-acetamido-5-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 155438988) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID155438988
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name(3R,4R,5S)-4-acetamido-5-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)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(-c3c(C)noc3C)o2)[C@H]1NC(C)=O
InChIInChI=1S/C24H33N3O6/c1-6-17(7-2)31-21-11-16(24(29)30)10-19(23(21)26-15(5)28)25-12-18-8-9-20(32-18)22-13(3)27-33-14(22)4/h8-9,11,17,19,21,23,25H,6-7,10,12H2,1-5H3,(H,26,28)(H,29,30)/t19-,21+,23+/m0/s1
InChIKeyZQUKRVSIPSPHDV-XKCSPQBFSA-N
XLogP3.50
TPSA126.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

N-(furan-2-ylmethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 822408
Methyl 4-[({(4r)-4-Hydroxy-1-[(3-Methylisoxazol-5-Yl)acetyl]-L-Prolyl}amino)methyl]benzoate
CID 57382396
(1R,5S)-methyl 3-(3,5-dimethylisoxazol-4-yl)-8-(furan-2-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068215
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(furan-2-ylmethyl)benzamide
CID 25162674
N-(2-furylmethyl)-5-(2-methoxyphenyl)isoxazole-3-carboxamide
CID 3235683
5-(2,5-dimethoxyphenyl)-N-(2-furylmethyl)isoxazole-3-carboxamide
CID 3235828
(3R,4R,5S)-4-acetamido-5-[[5-(3,4-difluorophenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 155453694
(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylamino]cyclohexene-1-carboxylic acid
CID 155453697
(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohexene-1-carboxylic acid
CID 155453714
(3R,4R,5S)-4-acetamido-5-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 155453858
(3R,4R,5S)-4-acetamido-5-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 155453864
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 2479437

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 155438988) is (3R,4R,5S)-4-acetamido-5-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)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(-c3c(C)noc3C)o2)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is ZQUKRVSIPSPHDV-XKCSPQBFSA-N. The full InChI is InChI=1S/C24H33N3O6/c1-6-17(7-2)31-21-11-16(24(29)30)10-19(23(21)26-15(5)28)25-12-18-8-9-20(32-18)22-13(3)27-33-14(22)4/h8-9,11,17,19,21,23,25H,6-7,10,12H2,1-5H3,(H,26,28)(H,29,30)/t19-,21+,23+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 459.54 g/mol, XLogP of 3.50, 10 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-(3,5-dimethyl-1,2-oxazol-4-yl)furan-2-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 155438988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).