N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]oxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide

C38H48N8O7 — CID 58310242

About N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]oxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide

N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]oxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide (PubChem CID 58310242) has the molecular formula C38H48N8O7 and a molecular weight of 728.85 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]oxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]oxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide
• PubChem CID: 58310242
• Molecular Formula: C38H48N8O7
• Molecular Weight: 728.85 g/mol
• Exact Mass: 728.36
• IUPAC Name: N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]oxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide
• SMILES: CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1cn2cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)cc3)oc2n1)C(C)C
• InChI: InChI=1S/C38H48N8O7/c1-21(2)33(40-23(5)48)36(51)45-14-6-8-28(45)30(49)16-26-18-44-19-31(53-38(44)41-26)25-12-10-24(11-13-25)27-17-39-35(42-27)29-9-7-15-46(29)37(52)34(22(3)4)43-32(50)20-47/h10-13,17-19,21-22,28-29,33-34,47H,6-9,14-16,20H2,1-5H3,(H,39,42)(H,40,48)(H,43,50)/t28-,29-,33-,34-/m0/s1
• InChIKey: PNEBXHPJZQIFNK-DTBJPNGVSA-N
• XLogP: 3.04
• TPSA: 195.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.85
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]oxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?

The IUPAC name of N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]oxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide (CID 58310242) is N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]oxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide.

What is the SMILES notation for N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]oxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?

The canonical SMILES for N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]oxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide is CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1cn2cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)CO)C(C)C)[nH]4)cc3)oc2n1)C(C)C.

What is the InChIKey of N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]oxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?

The InChIKey is PNEBXHPJZQIFNK-DTBJPNGVSA-N. The full InChI is InChI=1S/C38H48N8O7/c1-21(2)33(40-23(5)48)36(51)45-14-6-8-28(45)30(49)16-26-18-44-19-31(53-38(44)41-26)25-12-10-24(11-13-25)27-17-39-35(42-27)29-9-7-15-46(29)37(52)34(22(3)4)43-32(50)20-47/h10-13,17-19,21-22,28-29,33-34,47H,6-9,14-16,20H2,1-5H3,(H,39,42)(H,40,48)(H,43,50)/t28-,29-,33-,34-/m0/s1.

What are the key properties of N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]oxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide?

N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]oxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide has a molecular weight of 728.85 g/mol, XLogP of 3.04, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]imidazo[2,1-b][1,3]oxazol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 58310242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).