(2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide

C20H30BrN7O4 — CID 174241644

About (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide

(2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide (PubChem CID 174241644) has the molecular formula C20H30BrN7O4 and a molecular weight of 512.41 g/mol. Its IUPAC name is (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 174241644
• Molecular Formula: C20H30BrN7O4
• Molecular Weight: 512.41 g/mol
• Exact Mass: 511.15
• IUPAC Name: (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)CC(C(=O)N1CC2(C[C@H]1C(N)=O)Cn1nc(Br)cc1NC2=O)N(C)C(=O)C(C)N
• InChI: InChI=1S/C20H30BrN7O4/c1-10(2)5-12(26(4)17(30)11(3)22)18(31)27-8-20(7-13(27)16(23)29)9-28-15(24-19(20)32)6-14(21)25-28/h6,10-13H,5,7-9,22H2,1-4H3,(H2,23,29)(H,24,32)/t11?,12?,13-,20?/m0/s1
• InChIKey: RTRUNHAWYMKJNN-JOQCMHPSSA-N
• XLogP: -0.11
• TPSA: 156.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.41
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide (CID 174241644) is (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide is CC(C)CC(C(=O)N1CC2(C[C@H]1C(N)=O)Cn1nc(Br)cc1NC2=O)N(C)C(=O)C(C)N.

What is the InChIKey of (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is RTRUNHAWYMKJNN-JOQCMHPSSA-N. The full InChI is InChI=1S/C20H30BrN7O4/c1-10(2)5-12(26(4)17(30)11(3)22)18(31)27-8-20(7-13(27)16(23)29)9-28-15(24-19(20)32)6-14(21)25-28/h6,10-13H,5,7-9,22H2,1-4H3,(H2,23,29)(H,24,32)/t11?,12?,13-,20?/m0/s1.

What are the key properties of (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide?

(2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 512.41 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-2-bromo-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 174241644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).