tert-butyl (1R,2S)-2-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

C22H36N2O5 — CID 147088018

IUPACtert-butyl (1R,2S)-2-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)C2(C)C
InChIInChI=1S/C22H36N2O5/c1-21(2,3)29-20(28)24-11-14-16(22(14,4)5)17(24)15(25)10-13(18(26)19(23)27)9-12-7-6-8-12/h12-14,16-18,26H,6-11H2,1-5H3,(H2,23,27)/t13?,14?,16-,17+,18?/m0/s1
InChIKeyBIFUSAGHJMZIFZ-QGKUTWGASA-N
MW408.54 g/mol
LogP2.49
Rot. Bonds7

About tert-butyl (1R,2S)-2-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,2S)-2-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 147088018) has the molecular formula C22H36N2O5 and a molecular weight of 408.54 g/mol. Its IUPAC name is tert-butyl (1R,2S)-2-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S)-2-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID147088018
Molecular FormulaC22H36N2O5
Molecular Weight408.54 g/mol
Exact Mass408.26
IUPAC Nametert-butyl (1R,2S)-2-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)C2(C)C
InChIInChI=1S/C22H36N2O5/c1-21(2,3)29-20(28)24-11-14-16(22(14,4)5)17(24)15(25)10-13(18(26)19(23)27)9-12-7-6-8-12/h12-14,16-18,26H,6-11H2,1-5H3,(H2,23,27)/t13?,14?,16-,17+,18?/m0/s1
InChIKeyBIFUSAGHJMZIFZ-QGKUTWGASA-N
XLogP2.49
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,2S)-2-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate 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

methyl 5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate
CID 58262681
3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide
CID 58262859
methyl 5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanoate
CID 58262897
3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexylpropanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide
CID 58262962
5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
CID 58262967
3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide
CID 58263008
(3S,14R,17S,18R,20S)-14-(hydroxymethyl)-3,19,19-trimethyl-7-oxa-1,9-diazatricyclo[15.4.0.018,20]henicosane-2,8,16-trione
CID 58311242
2-hydroxy-2-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]acetamide
CID 58311249
2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide
CID 58311263
2-hydroxy-2-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide
CID 58311438
3-(cyclobutylmethyl)-2-hydroxy-5-oxo-5-[(5R,8S)-7,10,10-trimethyl-7-azadispiro[3.0.45.14]decan-8-yl]pentanamide
CID 58509885
(3R)-1-[(5R,8S)-7-[(2S)-2-amino-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione
CID 58509926

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S)-2-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,2S)-2-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 147088018) is tert-butyl (1R,2S)-2-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S)-2-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,2S)-2-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)C2(C)C.
What is the InChIKey of tert-butyl (1R,2S)-2-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is BIFUSAGHJMZIFZ-QGKUTWGASA-N. The full InChI is InChI=1S/C22H36N2O5/c1-21(2,3)29-20(28)24-11-14-16(22(14,4)5)17(24)15(25)10-13(18(26)19(23)27)9-12-7-6-8-12/h12-14,16-18,26H,6-11H2,1-5H3,(H2,23,27)/t13?,14?,16-,17+,18?/m0/s1.
What are the key properties of tert-butyl (1R,2S)-2-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,2S)-2-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S)-2-[5-amino-3-(cyclobutylmethyl)-4-hydroxy-5-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 147088018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).