tert-butyl N-[1-[4-[[1-[4-[(2-amino-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

C31H44N8O5 — CID 154998712

IUPACtert-butyl N-[1-[4-[[1-[4-[(2-amino-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4CCC5(CC5N)C4)cc3)c(=O)n2)CC1
InChIInChI=1S/C31H44N8O5/c1-29(2,3)44-28(43)35-30(4,5)25(40)37-14-16-38(17-15-37)26(41)33-24-10-12-39(27(42)34-24)22-8-6-21(7-9-22)19-36-13-11-31(20-36)18-23(31)32/h6-10,12,23H,11,13-20,32H2,1-5H3,(H,35,43)(H,33,34,41,42)
InChIKeyOAERDIZTEXSFLP-UHFFFAOYSA-N
MW608.74 g/mol
LogP2.13
Rot. Bonds6

About tert-butyl N-[1-[4-[[1-[4-[(2-amino-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[4-[[1-[4-[(2-amino-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 154998712) has the molecular formula C31H44N8O5 and a molecular weight of 608.74 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[1-[4-[(2-amino-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[[1-[4-[(2-amino-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID154998712
Molecular FormulaC31H44N8O5
Molecular Weight608.74 g/mol
Exact Mass608.34
IUPAC Nametert-butyl N-[1-[4-[[1-[4-[(2-amino-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4CCC5(CC5N)C4)cc3)c(=O)n2)CC1
InChIInChI=1S/C31H44N8O5/c1-29(2,3)44-28(43)35-30(4,5)25(40)37-14-16-38(17-15-37)26(41)33-24-10-12-39(27(42)34-24)22-8-6-21(7-9-22)19-36-13-11-31(20-36)18-23(31)32/h6-10,12,23H,11,13-20,32H2,1-5H3,(H,35,43)(H,33,34,41,42)
InChIKeyOAERDIZTEXSFLP-UHFFFAOYSA-N
XLogP2.13
TPSA155.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[4-[[1-[4-[(2-amino-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate 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

tert-butyl N-[2-methyl-1-[4-[[1-[4-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 162516605
N-[1-[4-[[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
CID 154650329
methyl (2R)-3-[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154651359
N-[1-[4-[[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
CID 154998656
tert-butyl N-[(2R)-1-[4-[[1-[4-[[(1R,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-3-fluoro-2-methyl-1-oxopropan-2-yl]carbamate
CID 167383526
tert-butyl N-[2-methyl-1-[4-[[1-[4-[[[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]amino]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 154652666
[1-[4-[[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 154997811
tert-butyl N-[1-[4-[[1-[4-[[6-[2-[tert-butyl(dimethyl)silyl]oxy-1-(tert-butylsulfinylamino)ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
CID 162516613
tert-butyl N-[(1R,2S,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 162516520
tert-butyl N-[2-methyl-1-[(3R)-3-methyl-4-[[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 162516542
tert-butyl N-[2-methyl-1-[4-[[1-[4-[2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 162516524
4-[2-[(2-amino-3-methylbutanoyl)amino]-2-methylpropanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride
CID 154997710

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[[1-[4-[(2-amino-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[[1-[4-[(2-amino-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate (CID 154998712) is tert-butyl N-[1-[4-[[1-[4-[(2-amino-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[[1-[4-[(2-amino-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[[1-[4-[(2-amino-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4CCC5(CC5N)C4)cc3)c(=O)n2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[[1-[4-[(2-amino-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is OAERDIZTEXSFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N8O5/c1-29(2,3)44-28(43)35-30(4,5)25(40)37-14-16-38(17-15-37)26(41)33-24-10-12-39(27(42)34-24)22-8-6-21(7-9-22)19-36-13-11-31(20-36)18-23(31)32/h6-10,12,23H,11,13-20,32H2,1-5H3,(H,35,43)(H,33,34,41,42).
What are the key properties of tert-butyl N-[1-[4-[[1-[4-[(2-amino-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[4-[[1-[4-[(2-amino-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 608.74 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[[1-[4-[(2-amino-5-azaspiro[2.4]heptan-5-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 154998712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).