(1S,2S,5R)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(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]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(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]carbamate;2-methylpropyl N-[(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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate

C117H169Cl4N17O23 — CID 158188385

IUPAC(1S,2S,5R)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(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]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(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]carbamate;2-methylpropyl N-[(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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1.CC(C)(C)OC(=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)C1CCCCC1.CC(C)COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1Cc2ccccc2C1.NC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC13CC4CC(CC(C4)C1)C3)C1CCCCC1)C2(Cl)Cl
InChIInChI=1S/C32H45Cl2N5O5.C31H42N4O6.C28H44N4O6.C26H38Cl2N4O6/c33-32(34)21-15-39(25(23(21)32)28(42)36-22(11-16-6-7-16)26(40)27(35)41)29(43)24(20-4-2-1-3-5-20)37-30(44)38-31-12-17-8-18(13-31)10-19(9-17)14-31;1-16(2)15-41-30(40)34-24(20-12-18-7-5-6-8-19(18)13-20)29(39)35-14-21-23(31(21,3)4)25(35)28(38)33-22(11-17-9-10-17)26(36)27(32)37;1-27(2,3)38-26(37)31-20(16-9-7-6-8-10-16)25(36)32-14-17-19(28(17,4)5)21(32)24(35)30-18(13-15-11-12-15)22(33)23(29)34;1-25(2,3)38-24(37)31-18(14-7-5-4-6-8-14)23(36)32-12-15-17(26(15,27)28)19(32)22(35)30-16(11-13-9-10-13)20(33)21(29)34/h16-25H,1-15H2,(H2,35,41)(H,36,42)(H2,37,38,44);5-8,16-17,20-25H,9-15H2,1-4H3,(H2,32,37)(H,33,38)(H,34,40);15-21H,6-14H2,1-5H3,(H2,29,34)(H,30,35)(H,31,37);13-19H,4-12H2,1-3H3,(H2,29,34)(H,30,35)(H,31,37)/t17?,18?,19?,21-,22?,23-,24-,25-,31?;21-,22?,23-,24-,25-;17-,18?,19-,20-,21-;15-,16?,17-,18-,19-/m0000/s1
InChIKeyFZKVCBXPUWNJDY-CCKXDOMMSA-N
MW2323.55 g/mol
LogP9.86
Rot. Bonds39

About (1S,2S,5R)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(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]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(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]carbamate;2-methylpropyl N-[(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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate

(1S,2S,5R)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(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]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(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]carbamate;2-methylpropyl N-[(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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate (PubChem CID 158188385) has the molecular formula C117H169Cl4N17O23 and a molecular weight of 2323.55 g/mol. Its IUPAC name is (1S,2S,5R)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(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]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(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]carbamate;2-methylpropyl N-[(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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Name(1S,2S,5R)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(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]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(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]carbamate;2-methylpropyl N-[(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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
PubChem CID158188385
Molecular FormulaC117H169Cl4N17O23
Molecular Weight2323.55 g/mol
Exact Mass2320.13
IUPAC Name(1S,2S,5R)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(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]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(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]carbamate;2-methylpropyl N-[(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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1.CC(C)(C)OC(=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)C1CCCCC1.CC(C)COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1Cc2ccccc2C1.NC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC13CC4CC(CC(C4)C1)C3)C1CCCCC1)C2(Cl)Cl
InChIInChI=1S/C32H45Cl2N5O5.C31H42N4O6.C28H44N4O6.C26H38Cl2N4O6/c33-32(34)21-15-39(25(23(21)32)28(42)36-22(11-16-6-7-16)26(40)27(35)41)29(43)24(20-4-2-1-3-5-20)37-30(44)38-31-12-17-8-18(13-31)10-19(9-17)14-31;1-16(2)15-41-30(40)34-24(20-12-18-7-5-6-8-19(18)13-20)29(39)35-14-21-23(31(21,3)4)25(35)28(38)33-22(11-17-9-10-17)26(36)27(32)37;1-27(2,3)38-26(37)31-20(16-9-7-6-8-10-16)25(36)32-14-17-19(28(17,4)5)21(32)24(35)30-18(13-15-11-12-15)22(33)23(29)34;1-25(2,3)38-24(37)31-18(14-7-5-4-6-8-14)23(36)32-12-15-17(26(15,27)28)19(32)22(35)30-16(11-13-9-10-13)20(33)21(29)34/h16-25H,1-15H2,(H2,35,41)(H,36,42)(H2,37,38,44);5-8,16-17,20-25H,9-15H2,1-4H3,(H2,32,37)(H,33,38)(H,34,40);15-21H,6-14H2,1-5H3,(H2,29,34)(H,30,35)(H,31,37);13-19H,4-12H2,1-3H3,(H2,29,34)(H,30,35)(H,31,37)/t17?,18?,19?,21-,22?,23-,24-,25-,31?;21-,22?,23-,24-,25-;17-,18?,19-,20-,21-;15-,16?,17-,18-,19-/m0000/s1
InChIKeyFZKVCBXPUWNJDY-CCKXDOMMSA-N
XLogP9.86
TPSA594.40 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds39
Heavy Atoms161
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002323.55
LogP ≤ 59.86
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

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'}

Analyze (1S,2S,5R)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(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]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(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]carbamate;2-methylpropyl N-[(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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(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]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(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]carbamate;2-methylpropyl N-[(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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?
The IUPAC name of (1S,2S,5R)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(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]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(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]carbamate;2-methylpropyl N-[(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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate (CID 158188385) is (1S,2S,5R)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(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]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(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]carbamate;2-methylpropyl N-[(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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for (1S,2S,5R)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(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]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(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]carbamate;2-methylpropyl N-[(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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?
The canonical SMILES for (1S,2S,5R)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(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]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(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]carbamate;2-methylpropyl N-[(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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1.CC(C)(C)OC(=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)C1CCCCC1.CC(C)COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1Cc2ccccc2C1.NC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC13CC4CC(CC(C4)C1)C3)C1CCCCC1)C2(Cl)Cl.
What is the InChIKey of (1S,2S,5R)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(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]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(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]carbamate;2-methylpropyl N-[(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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?
The InChIKey is FZKVCBXPUWNJDY-CCKXDOMMSA-N. The full InChI is InChI=1S/C32H45Cl2N5O5.C31H42N4O6.C28H44N4O6.C26H38Cl2N4O6/c33-32(34)21-15-39(25(23(21)32)28(42)36-22(11-16-6-7-16)26(40)27(35)41)29(43)24(20-4-2-1-3-5-20)37-30(44)38-31-12-17-8-18(13-31)10-19(9-17)14-31;1-16(2)15-41-30(40)34-24(20-12-18-7-5-6-8-19(18)13-20)29(39)35-14-21-23(31(21,3)4)25(35)28(38)33-22(11-17-9-10-17)26(36)27(32)37;1-27(2,3)38-26(37)31-20(16-9-7-6-8-10-16)25(36)32-14-17-19(28(17,4)5)21(32)24(35)30-18(13-15-11-12-15)22(33)23(29)34;1-25(2,3)38-24(37)31-18(14-7-5-4-6-8-14)23(36)32-12-15-17(26(15,27)28)19(32)22(35)30-16(11-13-9-10-13)20(33)21(29)34/h16-25H,1-15H2,(H2,35,41)(H,36,42)(H2,37,38,44);5-8,16-17,20-25H,9-15H2,1-4H3,(H2,32,37)(H,33,38)(H,34,40);15-21H,6-14H2,1-5H3,(H2,29,34)(H,30,35)(H,31,37);13-19H,4-12H2,1-3H3,(H2,29,34)(H,30,35)(H,31,37)/t17?,18?,19?,21-,22?,23-,24-,25-,31?;21-,22?,23-,24-,25-;17-,18?,19-,20-,21-;15-,16?,17-,18-,19-/m0000/s1.
What are the key properties of (1S,2S,5R)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(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]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(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]carbamate;2-methylpropyl N-[(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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?
(1S,2S,5R)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(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]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(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]carbamate;2-methylpropyl N-[(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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate has a molecular weight of 2323.55 g/mol, XLogP of 9.86, 39 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl N-[(1S)-2-[(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]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(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]carbamate;2-methylpropyl N-[(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-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 158188385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).