N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

C26H35N3O4 — CID 118884129

About N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 118884129) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• PubChem CID: 118884129
• Molecular Formula: C26H35N3O4
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.26
• IUPAC Name: N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• SMILES: CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2=C(C)N=CC2)cc1)C(C)(C)C
• InChI: InChI=1S/C26H35N3O4/c1-16-21(12-13-27-16)19-9-6-18(7-10-19)8-11-23(32)22-14-20(31)15-29(22)25(33)24(26(3,4)5)28-17(2)30/h6-7,9-10,13,20,22,24,31H,8,11-12,14-15H2,1-5H3,(H,28,30)/t20-,22+,24-/m1/s1
• InChIKey: YGBIAWRMHBFRGA-JCTONOIOSA-N
• XLogP: 2.91
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The IUPAC name of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 118884129) is N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(C2=C(C)N=CC2)cc1)C(C)(C)C.

What is the InChIKey of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The InChIKey is YGBIAWRMHBFRGA-JCTONOIOSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-16-21(12-13-27-16)19-9-6-18(7-10-19)8-11-23(32)22-14-20(31)15-29(22)25(33)24(26(3,4)5)28-17(2)30/h6-7,9-10,13,20,22,24,31H,8,11-12,14-15H2,1-5H3,(H,28,30)/t20-,22+,24-/m1/s1.

What are the key properties of N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide has a molecular weight of 453.58 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(5-methyl-3H-pyrrol-4-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 118884129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).