(1R,2S,5S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(2-benzylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;2-phenylpropan-2-yl 2-[[3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate

C110H163N15O21S — CID 158069959

About (1R,2S,5S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(2-benzylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;2-phenylpropan-2-yl 2-[[3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate

(1R,2S,5S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(2-benzylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;2-phenylpropan-2-yl 2-[[3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate (PubChem CID 158069959) has the molecular formula C110H163N15O21S and a molecular weight of 2063.66 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(2-benzylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;2-phenylpropan-2-yl 2-[[3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(2-benzylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;2-phenylpropan-2-yl 2-[[3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate
• PubChem CID: 158069959
• Molecular Formula: C110H163N15O21S
• Molecular Weight: 2063.66 g/mol
• Exact Mass: 2062.19
• IUPAC Name: (1R,2S,5S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(2-benzylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;2-phenylpropan-2-yl 2-[[3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate
• SMILES: C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)OC(C)(C)c1ccccc1.C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCS(=O)(=O)Cc1ccccc1.CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)NCc1ccccc1
• InChI: InChI=1S/C39H57N5O7.C37H54N4O8S.C34H52N6O6/c1-9-10-21-27(32(46)34(48)40-22-28(45)51-39(7,8)25-19-15-12-16-20-25)41-33(47)31-29-26(38(29,5)6)23-44(31)35(49)30(24-17-13-11-14-18-24)42-36(50)43-37(2,3)4;1-7-8-19-27(31(42)33(44)38-20-21-50(47,48)23-24-15-11-9-12-16-24)39-32(43)30-28-26(37(28,5)6)22-41(30)34(45)29(25-17-13-10-14-18-25)40-35(46)49-36(2,3)4;1-10-14-22(26(42)29(44)36-18-23(41)35-17-20-15-12-11-13-16-20)37-28(43)25-24-21(34(24,8)9)19-40(25)30(45)27(32(2,3)4)38-31(46)39-33(5,6)7/h9,12,15-16,19-20,24,26-27,29-31H,1,10-11,13-14,17-18,21-23H2,2-8H3,(H,40,48)(H,41,47)(H2,42,43,50);7,9,11-12,15-16,25-30H,1,8,10,13-14,17-23H2,2-6H3,(H,38,44)(H,39,43)(H,40,46);11-13,15-16,21-22,24-25,27H,10,14,17-19H2,1-9H3,(H,35,41)(H,36,44)(H,37,43)(H2,38,39,46)/t26-,27?,29-,30-,31-;26-,27?,28-,29-,30-;21-,22?,24-,25-,27+/m000/s1
• InChIKey: FLSALJMVISRMBX-WMILTEGWSA-N
• XLogP: 10.09
• TPSA: 496.87 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 41
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2063.66
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(2-benzylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;2-phenylpropan-2-yl 2-[[3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate?

The IUPAC name of (1R,2S,5S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(2-benzylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;2-phenylpropan-2-yl 2-[[3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate (CID 158069959) is (1R,2S,5S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(2-benzylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;2-phenylpropan-2-yl 2-[[3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate.

What is the SMILES notation for (1R,2S,5S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(2-benzylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;2-phenylpropan-2-yl 2-[[3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate?

The canonical SMILES for (1R,2S,5S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(2-benzylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;2-phenylpropan-2-yl 2-[[3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate is C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)OC(C)(C)c1ccccc1.C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCS(=O)(=O)Cc1ccccc1.CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC(=O)NCc1ccccc1.

What is the InChIKey of (1R,2S,5S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(2-benzylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;2-phenylpropan-2-yl 2-[[3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate?

The InChIKey is FLSALJMVISRMBX-WMILTEGWSA-N. The full InChI is InChI=1S/C39H57N5O7.C37H54N4O8S.C34H52N6O6/c1-9-10-21-27(32(46)34(48)40-22-28(45)51-39(7,8)25-19-15-12-16-20-25)41-33(47)31-29-26(38(29,5)6)23-44(31)35(49)30(24-17-13-11-14-18-24)42-36(50)43-37(2,3)4;1-7-8-19-27(31(42)33(44)38-20-21-50(47,48)23-24-15-11-9-12-16-24)39-32(43)30-28-26(37(28,5)6)22-41(30)34(45)29(25-17-13-10-14-18-25)40-35(46)49-36(2,3)4;1-10-14-22(26(42)29(44)36-18-23(41)35-17-20-15-12-11-13-16-20)37-28(43)25-24-21(34(24,8)9)19-40(25)30(45)27(32(2,3)4)38-31(46)39-33(5,6)7/h9,12,15-16,19-20,24,26-27,29-31H,1,10-11,13-14,17-18,21-23H2,2-8H3,(H,40,48)(H,41,47)(H2,42,43,50);7,9,11-12,15-16,25-30H,1,8,10,13-14,17-23H2,2-6H3,(H,38,44)(H,39,43)(H,40,46);11-13,15-16,21-22,24-25,27H,10,14,17-19H2,1-9H3,(H,35,41)(H,36,44)(H,37,43)(H2,38,39,46)/t26-,27?,29-,30-,31-;26-,27?,28-,29-,30-;21-,22?,24-,25-,27+/m000/s1.

What are the key properties of (1R,2S,5S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(2-benzylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;2-phenylpropan-2-yl 2-[[3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate?

(1R,2S,5S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(2-benzylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;2-phenylpropan-2-yl 2-[[3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate has a molecular weight of 2063.66 g/mol, XLogP of 10.09, 41 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(2-benzylsulfonylethylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;2-phenylpropan-2-yl 2-[[3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate is sourced from PubChem (CID 158069959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).