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

C24H29F2N3O5 — CID 155453694

IUPAC(3R,4R,5S)-4-acetamido-5-[[5-(3,4-difluorophenyl)-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(F)c(F)c3)on2)[C@H]1NC(C)=O
InChIInChI=1S/C24H29F2N3O5/c1-4-17(5-2)33-22-10-15(24(31)32)9-20(23(22)28-13(3)30)27-12-16-11-21(34-29-16)14-6-7-18(25)19(26)8-14/h6-8,10-11,17,20,22-23,27H,4-5,9,12H2,1-3H3,(H,28,30)(H,31,32)/t20-,22+,23+/m0/s1
InChIKeyOXSZBUFBBPCSAM-MDNUFGMLSA-N
MW477.51 g/mol
LogP3.57
Rot. Bonds10

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

(3R,4R,5S)-4-acetamido-5-[[5-(3,4-difluorophenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 155453694) has the molecular formula C24H29F2N3O5 and a molecular weight of 477.51 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-[[5-(3,4-difluorophenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-[[5-(3,4-difluorophenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID155453694
Molecular FormulaC24H29F2N3O5
Molecular Weight477.51 g/mol
Exact Mass477.21
IUPAC Name(3R,4R,5S)-4-acetamido-5-[[5-(3,4-difluorophenyl)-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(F)c(F)c3)on2)[C@H]1NC(C)=O
InChIInChI=1S/C24H29F2N3O5/c1-4-17(5-2)33-22-10-15(24(31)32)9-20(23(22)28-13(3)30)27-12-16-11-21(34-29-16)14-6-7-18(25)19(26)8-14/h6-8,10-11,17,20,22-23,27H,4-5,9,12H2,1-3H3,(H,28,30)(H,31,32)/t20-,22+,23+/m0/s1
InChIKeyOXSZBUFBBPCSAM-MDNUFGMLSA-N
XLogP3.57
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-(S)-4-{(2R,5S)-2-(4-Fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-((S)-2-oxo-piperidin-3-yl)-pent-2-enoic acid ethyl ester
CID 6478231
4-{2-(4-Fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-(2-oxo-pyrrolidin-3-YL)-pentanoic acid ethyl ester
CID 6323208
N-(oxolan-2-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 2962283
5-(4-fluorophenyl)-N-(2-morpholinoethyl)isoxazole-3-carboxamide
CID 3236843
5-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)isoxazole-3-carboxamide
CID 3243233
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methylisoxazole-3-carbonyl)amino]butanoyl]oxy-propanoyl]amino]-7-oxo-hept-2-enoate
CID 6476893
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methylisoxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxo-hept-2-enoate
CID 6476894
ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methylisoxazole-3-carbonyl)amino]-4-oxo-heptanoyl]amino]-7-oxo-hept-2-enoate
CID 6476895
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methylisoxazole-3-carbonyl)amino]butanoyl]oxy-propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476896
4-(3-(4-Fluoro-phenyl)-2-{3-methyl-2-[(5-methyl-isoxazole-3-carbonyl)-amino]-butyrylamino}-propionylamino)-5-(2-oxo-piperidin-3-yl)-pent-2-enoic acid, ethyl ester
CID 6478230
6-Carbamoyl-4-[3-(4-fluoro-phenyl)-2-(methyl-{4-methyl-2-[(5-methyl-isoxazole-3-carbonyl)-amino]-pentanoyl}-amino)-propionylamino]-hex-2-enoic acid ethyl ester
CID 15547374
N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methoxyethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 46865716

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-[[5-(3,4-difluorophenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (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) is (3R,4R,5S)-4-acetamido-5-[[5-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-[[5-(3,4-difluorophenyl)-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(F)c(F)c3)on2)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-[[5-(3,4-difluorophenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is OXSZBUFBBPCSAM-MDNUFGMLSA-N. The full InChI is InChI=1S/C24H29F2N3O5/c1-4-17(5-2)33-22-10-15(24(31)32)9-20(23(22)28-13(3)30)27-12-16-11-21(34-29-16)14-6-7-18(25)19(26)8-14/h6-8,10-11,17,20,22-23,27H,4-5,9,12H2,1-3H3,(H,28,30)(H,31,32)/t20-,22+,23+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-[[5-(3,4-difluorophenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-[[5-(3,4-difluorophenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 477.51 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-[[5-(3,4-difluorophenyl)-1,2-oxazol-3-yl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 155453694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).