benzyl 2-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropanoate;[(1S)-1-phenylethyl] (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

C101H143Cl4N15O21 — CID 161075570

About benzyl 2-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropanoate;[(1S)-1-phenylethyl] (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate

benzyl 2-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropanoate;[(1S)-1-phenylethyl] (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (PubChem CID 161075570) has the molecular formula C101H143Cl4N15O21 and a molecular weight of 2045.15 g/mol. Its IUPAC name is benzyl 2-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropanoate;[(1S)-1-phenylethyl] (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: benzyl 2-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropanoate;[(1S)-1-phenylethyl] (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• PubChem CID: 161075570
• Molecular Formula: C101H143Cl4N15O21
• Molecular Weight: 2045.15 g/mol
• Exact Mass: 2041.93
• IUPAC Name: benzyl 2-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropanoate;[(1S)-1-phenylethyl] (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
• SMILES: CC(C)(C)OC(=O)C(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(Cl)Cl)C(C)(C)C.CC1(C)[C@@H]2[C@@H](C(=O)NC(CC3CC3)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC3(C(=O)OCc4ccccc4)CC4CCC3C4)C3CCCCC3)C[C@@H]21.C[C@H](OC(=O)[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(Cl)Cl)C(C)(C)C)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C39H53N5O7.C34H47Cl2N5O7.C28H43Cl2N5O7/c1-38(2)27-20-44(31(29(27)38)34(47)41-28(18-22-13-14-22)32(45)33(40)46)35(48)30(25-11-7-4-8-12-25)42-37(50)43-39(19-24-15-16-26(39)17-24)36(49)51-21-23-9-5-3-6-10-23;1-17(19-11-9-8-10-12-19)48-30(46)26(33(5,6)7)40-31(47)39-25(32(2,3)4)29(45)41-16-20-22(34(20,35)36)23(41)28(44)38-21(15-18-13-14-18)24(42)27(37)43;1-25(2,3)19(33-24(41)34-27(7,8)23(40)42-26(4,5)6)22(39)35-12-14-16(28(14,29)30)17(35)21(38)32-15(11-13-9-10-13)18(36)20(31)37/h3,5-6,9-10,22,24-31H,4,7-8,11-21H2,1-2H3,(H2,40,46)(H,41,47)(H2,42,43,50);8-12,17-18,20-23,25-26H,13-16H2,1-7H3,(H2,37,43)(H,38,44)(H2,39,40,47);13-17,19H,9-12H2,1-8H3,(H2,31,37)(H,32,38)(H2,33,34,41)/t24?,26?,27-,28?,29-,30-,31-,39?;17-,20-,21?,22-,23-,25+,26+;14-,15?,16-,17-,19+/m000/s1
• InChIKey: UFFKWTRWBKAXOO-KQQXXLDOSA-N
• XLogP: 8.54
• TPSA: 531.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2045.15
LogP ≤ 5	8.54
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 2-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropanoate;[(1S)-1-phenylethyl] (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The IUPAC name of benzyl 2-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropanoate;[(1S)-1-phenylethyl] (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate (CID 161075570) is benzyl 2-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropanoate;[(1S)-1-phenylethyl] (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate.

What is the SMILES notation for benzyl 2-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropanoate;[(1S)-1-phenylethyl] (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The canonical SMILES for benzyl 2-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropanoate;[(1S)-1-phenylethyl] (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is CC(C)(C)OC(=O)C(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(Cl)Cl)C(C)(C)C.CC1(C)[C@@H]2[C@@H](C(=O)NC(CC3CC3)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC3(C(=O)OCc4ccccc4)CC4CCC3C4)C3CCCCC3)C[C@@H]21.C[C@H](OC(=O)[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(Cl)Cl)C(C)(C)C)C(C)(C)C)c1ccccc1.

What is the InChIKey of benzyl 2-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropanoate;[(1S)-1-phenylethyl] (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

The InChIKey is UFFKWTRWBKAXOO-KQQXXLDOSA-N. The full InChI is InChI=1S/C39H53N5O7.C34H47Cl2N5O7.C28H43Cl2N5O7/c1-38(2)27-20-44(31(29(27)38)34(47)41-28(18-22-13-14-22)32(45)33(40)46)35(48)30(25-11-7-4-8-12-25)42-37(50)43-39(19-24-15-16-26(39)17-24)36(49)51-21-23-9-5-3-6-10-23;1-17(19-11-9-8-10-12-19)48-30(46)26(33(5,6)7)40-31(47)39-25(32(2,3)4)29(45)41-16-20-22(34(20,35)36)23(41)28(44)38-21(15-18-13-14-18)24(42)27(37)43;1-25(2,3)19(33-24(41)34-27(7,8)23(40)42-26(4,5)6)22(39)35-12-14-16(28(14,29)30)17(35)21(38)32-15(11-13-9-10-13)18(36)20(31)37/h3,5-6,9-10,22,24-31H,4,7-8,11-21H2,1-2H3,(H2,40,46)(H,41,47)(H2,42,43,50);8-12,17-18,20-23,25-26H,13-16H2,1-7H3,(H2,37,43)(H,38,44)(H2,39,40,47);13-17,19H,9-12H2,1-8H3,(H2,31,37)(H,32,38)(H2,33,34,41)/t24?,26?,27-,28?,29-,30-,31-,39?;17-,20-,21?,22-,23-,25+,26+;14-,15?,16-,17-,19+/m000/s1.

What are the key properties of benzyl 2-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropanoate;[(1S)-1-phenylethyl] (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate?

benzyl 2-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropanoate;[(1S)-1-phenylethyl] (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 2045.15 g/mol, XLogP of 8.54, 35 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[(1S)-2-[(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]bicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropanoate;[(1S)-1-phenylethyl] (2S)-2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 161075570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).