(1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]piperidin-2-one;hydrochloride

C68H113ClN12O12 — CID 157405669

About (1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]piperidin-2-one;hydrochloride

(1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]piperidin-2-one;hydrochloride (PubChem CID 157405669) has the molecular formula C68H113ClN12O12 and a molecular weight of 1326.18 g/mol. Its IUPAC name is (1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]piperidin-2-one;hydrochloride.

Molecular Properties

• Compound Name: (1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]piperidin-2-one;hydrochloride
• PubChem CID: 157405669
• Molecular Formula: C68H113ClN12O12
• Molecular Weight: 1326.18 g/mol
• Exact Mass: 1324.83
• IUPAC Name: (1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]piperidin-2-one;hydrochloride
• SMILES: CC(C)(C)[C@@H](CN1CCCCC1=O)N=C=O.CC(C)(C)[C@H](N)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C.CC(C)(C)[C@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C.Cl
• InChI: InChI=1S/C34H56N6O6.C22H36N4O4.C12H20N2O2.ClH/c1-32(2,3)22(18-39-15-10-9-14-23(39)41)37-31(46)38-27(33(4,5)6)30(45)40-17-20-24(34(20,7)8)25(40)29(44)36-21(26(42)28(35)43)16-19-12-11-13-19;1-21(2,3)17(23)20(30)26-10-12-14(22(12,4)5)15(26)19(29)25-13(16(27)18(24)28)9-11-7-6-8-11;1-12(2,3)10(13-9-15)8-14-7-5-4-6-11(14)16;/h19-22,24-25,27H,9-18H2,1-8H3,(H2,35,43)(H,36,44)(H2,37,38,46);11-15,17H,6-10,23H2,1-5H3,(H2,24,28)(H,25,29);10H,4-8H2,1-3H3;1H/t20-,21?,22+,24-,25?,27+;12-,13?,14-,15?,17+;10-;/m001./s1
• InChIKey: XRZJLOZQUUFZGP-NHCWDDBVSA-N
• XLogP: 5.08
• TPSA: 356.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1326.18
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]piperidin-2-one;hydrochloride?

The IUPAC name of (1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]piperidin-2-one;hydrochloride (CID 157405669) is (1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]piperidin-2-one;hydrochloride.

What is the SMILES notation for (1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]piperidin-2-one;hydrochloride?

The canonical SMILES for (1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]piperidin-2-one;hydrochloride is CC(C)(C)[C@@H](CN1CCCCC1=O)N=C=O.CC(C)(C)[C@H](N)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C.CC(C)(C)[C@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C.Cl.

What is the InChIKey of (1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]piperidin-2-one;hydrochloride?

The InChIKey is XRZJLOZQUUFZGP-NHCWDDBVSA-N. The full InChI is InChI=1S/C34H56N6O6.C22H36N4O4.C12H20N2O2.ClH/c1-32(2,3)22(18-39-15-10-9-14-23(39)41)37-31(46)38-27(33(4,5)6)30(45)40-17-20-24(34(20,7)8)25(40)29(44)36-21(26(42)28(35)43)16-19-12-11-13-19;1-21(2,3)17(23)20(30)26-10-12-14(22(12,4)5)15(26)19(29)25-13(16(27)18(24)28)9-11-7-6-8-11;1-12(2,3)10(13-9-15)8-14-7-5-4-6-11(14)16;/h19-22,24-25,27H,9-18H2,1-8H3,(H2,35,43)(H,36,44)(H2,37,38,46);11-15,17H,6-10,23H2,1-5H3,(H2,24,28)(H,25,29);10H,4-8H2,1-3H3;1H/t20-,21?,22+,24-,25?,27+;12-,13?,14-,15?,17+;10-;/m001./s1.

What are the key properties of (1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]piperidin-2-one;hydrochloride?

(1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]piperidin-2-one;hydrochloride has a molecular weight of 1326.18 g/mol, XLogP of 5.08, 21 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]piperidin-2-one;hydrochloride is sourced from PubChem (CID 157405669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).