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

C26H28N4O4S — CID 118717523

IUPAC(2S,4R)-1-[(2S)-2-acetamido-2-phenylacetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)c1ccccc1
InChIInChI=1S/C26H28N4O4S/c1-16-24(35-15-28-16)20-10-8-18(9-11-20)13-27-25(33)22-12-21(32)14-30(22)26(34)23(29-17(2)31)19-6-4-3-5-7-19/h3-11,15,21-23,32H,12-14H2,1-2H3,(H,27,33)(H,29,31)/t21-,22+,23+/m1/s1
InChIKeyOLDRKZFXBNGXQO-VJBWXMMDSA-N
MW492.60 g/mol
LogP2.57
Rot. Bonds7

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

(2S,4R)-1-[(2S)-2-acetamido-2-phenylacetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118717523) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-2-phenylacetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-acetamido-2-phenylacetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID118717523
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name(2S,4R)-1-[(2S)-2-acetamido-2-phenylacetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)c1ccccc1
InChIInChI=1S/C26H28N4O4S/c1-16-24(35-15-28-16)20-10-8-18(9-11-20)13-27-25(33)22-12-21(32)14-30(22)26(34)23(29-17(2)31)19-6-4-3-5-7-19/h3-11,15,21-23,32H,12-14H2,1-2H3,(H,27,33)(H,29,31)/t21-,22+,23+/m1/s1
InChIKeyOLDRKZFXBNGXQO-VJBWXMMDSA-N
XLogP2.57
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-1-[(2S)-2-acetamido-2-phenylacetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-2-phenylacetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-2-phenylacetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 118717523) is (2S,4R)-1-[(2S)-2-acetamido-2-phenylacetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-acetamido-2-phenylacetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-2-phenylacetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)c1ccccc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-acetamido-2-phenylacetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is OLDRKZFXBNGXQO-VJBWXMMDSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-16-24(35-15-28-16)20-10-8-18(9-11-20)13-27-25(33)22-12-21(32)14-30(22)26(34)23(29-17(2)31)19-6-4-3-5-7-19/h3-11,15,21-23,32H,12-14H2,1-2H3,(H,27,33)(H,29,31)/t21-,22+,23+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-acetamido-2-phenylacetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-acetamido-2-phenylacetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-acetamido-2-phenylacetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118717523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).