(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C21H22N4O5 — CID 71608567

IUPAC(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3ncco3)cc2)on1
InChIInChI=1S/C21H22N4O5/c1-13-8-17(30-24-13)10-19(27)25-12-16(26)9-18(25)20(28)23-11-14-2-4-15(5-3-14)21-22-6-7-29-21/h2-8,16,18,26H,9-12H2,1H3,(H,23,28)/t16-,18+/m1/s1
InChIKeyQEQBJNVBGSZEAI-AEFFLSMTSA-N
MW410.43 g/mol
LogP1.46
Rot. Bonds6

About (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 71608567) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID71608567
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3ncco3)cc2)on1
InChIInChI=1S/C21H22N4O5/c1-13-8-17(30-24-13)10-19(27)25-12-16(26)9-18(25)20(28)23-11-14-2-4-15(5-3-14)21-22-6-7-29-21/h2-8,16,18,26H,9-12H2,1H3,(H,23,28)/t16-,18+/m1/s1
InChIKeyQEQBJNVBGSZEAI-AEFFLSMTSA-N
XLogP1.46
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 76531936
(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 71608671
4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 78131701
(4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 135179472
4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 123902073
(2S,4R)-4-hydroxy-N-[[4-[(E)-3-(methanethioylamino)but-2-en-2-yl]phenyl]methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 146358607
(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-N-[[4-(2H-triazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138612039
1-[(2S,4R)-2-[3-(4-chlorophenyl)propanethioyl]-4-hydroxypyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 158089877
(2S,4R)-4-hydroxy-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122529065
(2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 162614759
ethane;4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(3-methyl-1,2-oxazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 145262141
(2S,4R)-N-[(2R)-1-(4-chlorophenyl)-3-phenylmethoxypropan-2-yl]-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 146358289

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 71608567) is (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3ncco3)cc2)on1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is QEQBJNVBGSZEAI-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-13-8-17(30-24-13)10-19(27)25-12-16(26)9-18(25)20(28)23-11-14-2-4-15(5-3-14)21-22-6-7-29-21/h2-8,16,18,26H,9-12H2,1H3,(H,23,28)/t16-,18+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71608567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).