methyl 4-[[[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate

C20H23N3O6 — CID 57382396

IUPACmethyl 4-[[[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc2cc(C)no2)cc1
InChIInChI=1S/C20H23N3O6/c1-12-7-16(29-22-12)9-18(25)23-11-15(24)8-17(23)19(26)21-10-13-3-5-14(6-4-13)20(27)28-2/h3-7,15,17,24H,8-11H2,1-2H3,(H,21,26)/t15-,17+/m1/s1
InChIKeyHMFSOBWOOWBCBL-WBVHZDCISA-N
MW401.42 g/mol
LogP0.59
Rot. Bonds6

About methyl 4-[[[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate

methyl 4-[[[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate (PubChem CID 57382396) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is methyl 4-[[[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate
PubChem CID57382396
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Namemethyl 4-[[[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc2cc(C)no2)cc1
InChIInChI=1S/C20H23N3O6/c1-12-7-16(29-22-12)9-18(25)23-11-15(24)8-17(23)19(26)21-10-13-3-5-14(6-4-13)20(27)28-2/h3-7,15,17,24H,8-11H2,1-2H3,(H,21,26)/t15-,17+/m1/s1
InChIKeyHMFSOBWOOWBCBL-WBVHZDCISA-N
XLogP0.59
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate with MolForge

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Related Compounds

(E)-(4S,6S)-8-Methyl-6-((S)-3-methyl-2-((S)-2-((5-methyl-isoxazole-3-carbonyl)-amino)-propionylamino)-butyrylamino)-5-oxo-4-((R)-2-oxo-pyrrolidin-3-ylmethyl)-non-2-enoic acid benzyl ester
CID 6323191
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
benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methylisoxazole-3-carbonyl)amino]-2-oxo-1-pyridyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6478681
benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methylisoxazole-3-carbonyl)amino]-2-oxo-1-pyridyl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6479024
(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
Prd_002214
CID 146025593
benzyl (E,4S)-4-[[(2R,5S)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylpropyl)-4-oxohexanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 154732785
(4r)-N-(Biphenyl-4-Ylmethyl)-4-Hydroxy-1-[(3-Methylisoxazol-5-Yl)acetyl]-L-Prolinamide
CID 57519703
5-(4-methylphenyl)-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide
CID 2974285
Ethyl 3-({5-[(pyrrolidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}amino)benzoate
CID 16027258
benzyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 127051807
(2S,4R)-N-((S)-1-(4-Cyanophenyl)-3-(methylamino)-3-oxopropyl)-4-hydroxy-1-((R)-3-methyl-2-(3-methylisoxazol-5-yl)butanoyl)pyrrolidine-2-carboxamide
CID 155529914

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate (CID 57382396) is methyl 4-[[[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc2cc(C)no2)cc1.
What is the InChIKey of methyl 4-[[[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate?
The InChIKey is HMFSOBWOOWBCBL-WBVHZDCISA-N. The full InChI is InChI=1S/C20H23N3O6/c1-12-7-16(29-22-12)9-18(25)23-11-15(24)8-17(23)19(26)21-10-13-3-5-14(6-4-13)20(27)28-2/h3-7,15,17,24H,8-11H2,1-2H3,(H,21,26)/t15-,17+/m1/s1.
What are the key properties of methyl 4-[[[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate?
methyl 4-[[[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate has a molecular weight of 401.42 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 57382396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).