methyl (3R)-3-[[(2R,4S)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate

C28H34N4O6S — CID 156836749

IUPACmethyl (3R)-3-[[(2R,4S)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)[C@H]1C[C@H](O)CN1C(=O)C(c1cc(C)no1)C(C)C)c1ccc(-c2scnc2C)cc1
InChIInChI=1S/C28H34N4O6S/c1-15(2)25(23-10-16(3)31-38-23)28(36)32-13-20(33)11-22(32)27(35)30-21(12-24(34)37-5)18-6-8-19(9-7-18)26-17(4)29-14-39-26/h6-10,14-15,20-22,25,33H,11-13H2,1-5H3,(H,30,35)/t20-,21+,22+,25?/m0/s1
InChIKeyDQHWPJYWWVAVDJ-AZRAODJOSA-N
MW554.67 g/mol
LogP3.54
Rot. Bonds9

About methyl (3R)-3-[[(2R,4S)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate

methyl (3R)-3-[[(2R,4S)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate (PubChem CID 156836749) has the molecular formula C28H34N4O6S and a molecular weight of 554.67 g/mol. Its IUPAC name is methyl (3R)-3-[[(2R,4S)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[[(2R,4S)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate
PubChem CID156836749
Molecular FormulaC28H34N4O6S
Molecular Weight554.67 g/mol
Exact Mass554.22
IUPAC Namemethyl (3R)-3-[[(2R,4S)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)[C@H]1C[C@H](O)CN1C(=O)C(c1cc(C)no1)C(C)C)c1ccc(-c2scnc2C)cc1
InChIInChI=1S/C28H34N4O6S/c1-15(2)25(23-10-16(3)31-38-23)28(36)32-13-20(33)11-22(32)27(35)30-21(12-24(34)37-5)18-6-8-19(9-7-18)26-17(4)29-14-39-26/h6-10,14-15,20-22,25,33H,11-13H2,1-5H3,(H,30,35)/t20-,21+,22+,25?/m0/s1
InChIKeyDQHWPJYWWVAVDJ-AZRAODJOSA-N
XLogP3.54
TPSA134.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (3R)-3-[[(2R,4S)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate with MolForge

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Related Compounds

(2R,4S)-N-[(1R)-2,2-dimethyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 168727053
(4R)-4-hydroxy-N-[(1R)-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 166501300
(2S,4R)-N-[(1S)-3-(7-aminoheptylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 162504441
(2S,4R)-4-hydroxy-2-[[3-methoxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 170156283
(2R)-1-[(2S,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 167625663
(2S)-1-[(2S,4S)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
CID 167625662
(3S)-3-[[hydroxy-[(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoic acid
CID 167380350
(2S,4R)-1-[2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 139530904
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-propoxy-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 176650128
(2S,4R)-1-[(2R)-2-[3-(1,3-dioxol-2-ylmethyl)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 176897715
(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[3-(hydroxymethyl)cyclobutyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 175893629
(2S,4R)-4-hydroxy-1-[3-methyl-2-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 163400986

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[(2R,4S)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate?
The IUPAC name of methyl (3R)-3-[[(2R,4S)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate (CID 156836749) is methyl (3R)-3-[[(2R,4S)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate.
What is the SMILES notation for methyl (3R)-3-[[(2R,4S)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate?
The canonical SMILES for methyl (3R)-3-[[(2R,4S)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate is COC(=O)C[C@@H](NC(=O)[C@H]1C[C@H](O)CN1C(=O)C(c1cc(C)no1)C(C)C)c1ccc(-c2scnc2C)cc1.
What is the InChIKey of methyl (3R)-3-[[(2R,4S)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate?
The InChIKey is DQHWPJYWWVAVDJ-AZRAODJOSA-N. The full InChI is InChI=1S/C28H34N4O6S/c1-15(2)25(23-10-16(3)31-38-23)28(36)32-13-20(33)11-22(32)27(35)30-21(12-24(34)37-5)18-6-8-19(9-7-18)26-17(4)29-14-39-26/h6-10,14-15,20-22,25,33H,11-13H2,1-5H3,(H,30,35)/t20-,21+,22+,25?/m0/s1.
What are the key properties of methyl (3R)-3-[[(2R,4S)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate?
methyl (3R)-3-[[(2R,4S)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate has a molecular weight of 554.67 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[(2R,4S)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate is sourced from PubChem (CID 156836749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).