(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C23H31N5O5 — CID 71001749

About (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 71001749) has the molecular formula C23H31N5O5 and a molecular weight of 457.53 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 71001749
• Molecular Formula: C23H31N5O5
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.23
• IUPAC Name: (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nnc(-c2cccc(O)c2)o1)C(C)C
• InChI: InChI=1S/C23H31N5O5/c1-12(2)17(24)23(32)28-10-6-9-16(28)20(31)25-18(13(3)4)19(30)22-27-26-21(33-22)14-7-5-8-15(29)11-14/h5,7-8,11-13,16-18,29H,6,9-10,24H2,1-4H3,(H,25,31)/t16-,17-,18-/m0/s1
• InChIKey: LEZCVFNTCLLZGD-BZSNNMDCSA-N
• XLogP: 1.74
• TPSA: 151.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 71001749) is (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nnc(-c2cccc(O)c2)o1)C(C)C.

What is the InChIKey of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is LEZCVFNTCLLZGD-BZSNNMDCSA-N. The full InChI is InChI=1S/C23H31N5O5/c1-12(2)17(24)23(32)28-10-6-9-16(28)20(31)25-18(13(3)4)19(30)22-27-26-21(33-22)14-7-5-8-15(29)11-14/h5,7-8,11-13,16-18,29H,6,9-10,24H2,1-4H3,(H,25,31)/t16-,17-,18-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71001749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).