benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetate;benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate;propan-2-yl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate

C107H157Cl2N15O21 — CID 158772347

About benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetate;benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate;propan-2-yl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate

benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetate;benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate;propan-2-yl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate (PubChem CID 158772347) has the molecular formula C107H157Cl2N15O21 and a molecular weight of 2060.42 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetate;benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate;propan-2-yl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetate;benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate;propan-2-yl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate
• PubChem CID: 158772347
• Molecular Formula: C107H157Cl2N15O21
• Molecular Weight: 2060.42 g/mol
• Exact Mass: 2058.11
• IUPAC Name: benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetate;benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate;propan-2-yl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate
• SMILES: CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)OCc1ccccc1)C1CCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C.CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)OCc1ccccc1)C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C.CC(C)OC(=O)[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(Cl)Cl)C1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C38H55N5O7.C37H53N5O7.C32H49Cl2N5O7/c1-37(2,3)31(42-36(49)41-28(24-17-10-7-11-18-24)35(48)50-21-23-13-8-6-9-14-23)34(47)43-20-25-27(38(25,4)5)29(43)33(46)40-26(30(44)32(39)45)19-22-15-12-16-22;1-36(2,3)30(41-35(48)40-27(23-16-9-10-17-23)34(47)49-20-22-12-7-6-8-13-22)33(46)42-19-24-26(37(24,4)5)28(42)32(45)39-25(29(43)31(38)44)18-21-14-11-15-21;1-16(2)46-29(44)25(31(3,4)5)38-30(45)37-22(18-12-7-6-8-13-18)28(43)39-15-19-21(32(19,33)34)23(39)27(42)36-20(24(40)26(35)41)14-17-10-9-11-17/h6,8-9,13-14,22,24-29,31H,7,10-12,15-21H2,1-5H3,(H2,39,45)(H,40,46)(H2,41,42,49);6-8,12-13,21,23-28,30H,9-11,14-20H2,1-5H3,(H2,38,44)(H,39,45)(H2,40,41,48);16-23,25H,6-15H2,1-5H3,(H2,35,41)(H,36,42)(H2,37,38,45)/t25-,26?,27-,28-,29-,31+;24-,25?,26-,27-,28-,30+;19-,20?,21-,22-,23-,25+/m000/s1
• InChIKey: IQAMCGHNBUUBBM-CUIOTKRGSA-N
• XLogP: 9.78
• TPSA: 531.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2060.42
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetate;benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate;propan-2-yl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetate;benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate;propan-2-yl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate (CID 158772347) is benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetate;benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate;propan-2-yl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetate;benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate;propan-2-yl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetate;benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate;propan-2-yl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate is CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)OCc1ccccc1)C1CCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C.CC(C)(C)[C@H](NC(=O)N[C@H](C(=O)OCc1ccccc1)C1CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C.CC(C)OC(=O)[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(Cl)Cl)C1CCCCC1)C(C)(C)C.

What is the InChIKey of benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetate;benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate;propan-2-yl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The InChIKey is IQAMCGHNBUUBBM-CUIOTKRGSA-N. The full InChI is InChI=1S/C38H55N5O7.C37H53N5O7.C32H49Cl2N5O7/c1-37(2,3)31(42-36(49)41-28(24-17-10-7-11-18-24)35(48)50-21-23-13-8-6-9-14-23)34(47)43-20-25-27(38(25,4)5)29(43)33(46)40-26(30(44)32(39)45)19-22-15-12-16-22;1-36(2,3)30(41-35(48)40-27(23-16-9-10-17-23)34(47)49-20-22-12-7-6-8-13-22)33(46)42-19-24-26(37(24,4)5)28(42)32(45)39-25(29(43)31(38)44)18-21-14-11-15-21;1-16(2)46-29(44)25(31(3,4)5)38-30(45)37-22(18-12-7-6-8-13-18)28(43)39-15-19-21(32(19,33)34)23(39)27(42)36-20(24(40)26(35)41)14-17-10-9-11-17/h6,8-9,13-14,22,24-29,31H,7,10-12,15-21H2,1-5H3,(H2,39,45)(H,40,46)(H2,41,42,49);6-8,12-13,21,23-28,30H,9-11,14-20H2,1-5H3,(H2,38,44)(H,39,45)(H2,40,41,48);16-23,25H,6-15H2,1-5H3,(H2,35,41)(H,36,42)(H2,37,38,45)/t25-,26?,27-,28-,29-,31+;24-,25?,26-,27-,28-,30+;19-,20?,21-,22-,23-,25+/m000/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetate;benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate;propan-2-yl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetate;benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate;propan-2-yl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 2060.42 g/mol, XLogP of 9.78, 38 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclohexylacetate;benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate;propan-2-yl (2S)-2-[[(1S)-2-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 158772347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).