[1-[[1-[(2'S)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamic acid

C21H30BrN7O6 — CID 174241777

IUPAC[1-[[1-[(2'S)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(C)CC(C(=O)N1CC2(C[C@H]1C(N)=O)Cn1nc(Br)cc1NC2=O)N(C)C(=O)C(C)NC(=O)O
InChIInChI=1S/C21H30BrN7O6/c1-10(2)5-12(27(4)17(31)11(3)24-20(34)35)18(32)28-8-21(7-13(28)16(23)30)9-29-15(25-19(21)33)6-14(22)26-29/h6,10-13,24H,5,7-9H2,1-4H3,(H2,23,30)(H,25,33)(H,34,35)/t11?,12?,13-,21?/m0/s1
InChIKeyVFJZMPNRRFZZRB-KRYJNAHTSA-N
MW556.42 g/mol
LogP0.20
Rot. Bonds7

About [1-[[1-[(2'S)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamic acid

[1-[[1-[(2'S)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 174241777) has the molecular formula C21H30BrN7O6 and a molecular weight of 556.42 g/mol. Its IUPAC name is [1-[[1-[(2'S)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[1-[(2'S)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamic acid
PubChem CID174241777
Molecular FormulaC21H30BrN7O6
Molecular Weight556.42 g/mol
Exact Mass555.14
IUPAC Name[1-[[1-[(2'S)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(C)CC(C(=O)N1CC2(C[C@H]1C(N)=O)Cn1nc(Br)cc1NC2=O)N(C)C(=O)C(C)NC(=O)O
InChIInChI=1S/C21H30BrN7O6/c1-10(2)5-12(27(4)17(31)11(3)24-20(34)35)18(32)28-8-21(7-13(28)16(23)30)9-29-15(25-19(21)33)6-14(22)26-29/h6,10-13,24H,5,7-9H2,1-4H3,(H2,23,30)(H,25,33)(H,34,35)/t11?,12?,13-,21?/m0/s1
InChIKeyVFJZMPNRRFZZRB-KRYJNAHTSA-N
XLogP0.20
TPSA179.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.42
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [1-[[1-[(2'S)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
N-[1-[(2'S)-2-bromo-2'-cyano-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174241787
(2'S)-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-2'-carboxamide
CID 171732814
(2'S,3R)-6-methyl-1'-[(2S)-4-methyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[1H-imidazo[1,2-b]pyrazole-3,4'-pyrrolidine]-2'-carboxamide
CID 171732764
N-[1-[(2'S)-2'-cyano-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174241871
(2'S,3R)-1'-[4-methyl-2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoyl]-2-oxospiro[6,7,8,9-tetrahydro-1H-imidazo[1,2-b]indazole-3,4'-pyrrolidine]-2'-carboxamide
CID 174241646
tert-butyl N-[(2S)-1-[(6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecan-9-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 175903625
(2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid
CID 174241901
N-[1-[(5R,8S)-8-cyano-4-oxo-2-phenyl-1,3,7-triazaspiro[4.4]non-1-en-7-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174241783
(2R,2'S)-1'-[(2S)-3-cyclopropyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-2'-carboxamide
CID 174241838
(2'S)-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide
CID 171733073
[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-carbamoyl-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]carbamic acid
CID 174241810

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[(2'S)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[[1-[(2'S)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamic acid (CID 174241777) is [1-[[1-[(2'S)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[1-[(2'S)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[[1-[(2'S)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamic acid is CC(C)CC(C(=O)N1CC2(C[C@H]1C(N)=O)Cn1nc(Br)cc1NC2=O)N(C)C(=O)C(C)NC(=O)O.
What is the InChIKey of [1-[[1-[(2'S)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is VFJZMPNRRFZZRB-KRYJNAHTSA-N. The full InChI is InChI=1S/C21H30BrN7O6/c1-10(2)5-12(27(4)17(31)11(3)24-20(34)35)18(32)28-8-21(7-13(28)16(23)30)9-29-15(25-19(21)33)6-14(22)26-29/h6,10-13,24H,5,7-9H2,1-4H3,(H2,23,30)(H,25,33)(H,34,35)/t11?,12?,13-,21?/m0/s1.
What are the key properties of [1-[[1-[(2'S)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamic acid?
[1-[[1-[(2'S)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 556.42 g/mol, XLogP of 0.20, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[(2'S)-2-bromo-2'-carbamoyl-5-oxospiro[4,7-dihydropyrazolo[1,5-a]pyrimidine-6,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 174241777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).