3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride

C76H121ClN12O14 — CID 161098869

About 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride

3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride (PubChem CID 161098869) has the molecular formula C76H121ClN12O14 and a molecular weight of 1462.33 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride
• PubChem CID: 161098869
• Molecular Formula: C76H121ClN12O14
• Molecular Weight: 1462.33 g/mol
• Exact Mass: 1460.88
• IUPAC Name: 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1C2C(CN1C(=O)[C@@H](N)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1C2C(CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C2(C)C.CC1(C)CC(=O)N(C[C@@H](N=C=O)C(C)(C)C)C(=O)C1.Cl
• InChI: InChI=1S/C38H60N6O7.C24H38N4O4.C14H22N2O3.ClH/c1-12-15-39-32(49)29(47)23(16-21-13-14-21)40-31(48)28-27-22(38(27,10)11)19-44(28)33(50)30(36(5,6)7)42-34(51)41-24(35(2,3)4)20-43-25(45)17-37(8,9)18-26(43)46;1-7-10-26-21(31)18(29)15(11-13-8-9-13)27-20(30)17-16-14(24(16,5)6)12-28(17)22(32)19(25)23(2,3)4;1-13(2,3)10(15-9-17)8-16-11(18)6-14(4,5)7-12(16)19;/h12,21-24,27-28,30H,1,13-20H2,2-11H3,(H,39,49)(H,40,48)(H2,41,42,51);7,13-17,19H,1,8-12,25H2,2-6H3,(H,26,31)(H,27,30);10H,6-8H2,1-5H3;1H/t22?,23?,24-,27?,28?,30-;14?,15?,16?,17?,19-;10-;/m111./s1
• InChIKey: NXPYIOPPEJBAOJ-KYRRSOHASA-N
• XLogP: 6.26
• TPSA: 362.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1462.33
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride?

The IUPAC name of 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride (CID 161098869) is 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride.

What is the SMILES notation for 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride?

The canonical SMILES for 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1C2C(CN1C(=O)[C@@H](N)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1C2C(CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C2(C)C.CC1(C)CC(=O)N(C[C@@H](N=C=O)C(C)(C)C)C(=O)C1.Cl.

What is the InChIKey of 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride?

The InChIKey is NXPYIOPPEJBAOJ-KYRRSOHASA-N. The full InChI is InChI=1S/C38H60N6O7.C24H38N4O4.C14H22N2O3.ClH/c1-12-15-39-32(49)29(47)23(16-21-13-14-21)40-31(48)28-27-22(38(27,10)11)19-44(28)33(50)30(36(5,6)7)42-34(51)41-24(35(2,3)4)20-43-25(45)17-37(8,9)18-26(43)46;1-7-10-26-21(31)18(29)15(11-13-8-9-13)27-20(30)17-16-14(24(16,5)6)12-28(17)22(32)19(25)23(2,3)4;1-13(2,3)10(15-9-17)8-16-11(18)6-14(4,5)7-12(16)19;/h12,21-24,27-28,30H,1,13-20H2,2-11H3,(H,39,49)(H,40,48)(H2,41,42,51);7,13-17,19H,1,8-12,25H2,2-6H3,(H,26,31)(H,27,30);10H,6-8H2,1-5H3;1H/t22?,23?,24-,27?,28?,30-;14?,15?,16?,17?,19-;10-;/m111./s1.

What are the key properties of 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride?

3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride has a molecular weight of 1462.33 g/mol, XLogP of 6.26, 25 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;1-[(2S)-2-isocyanato-3,3-dimethylbutyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 161098869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).