cyclohexyl (2R)-2-[benzyl-[3-(2,4-dimethylpyrrol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-[3-(3-methylpyrrol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate;methane

C167H203Cl4FN22O12 — CID 159418816

IUPACcyclohexyl (2R)-2-[benzyl-[3-(2,4-dimethylpyrrol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-[3-(3-methylpyrrol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate;methane
SMILESC.C.CCc1nccn1CCCN(Cc1ccccc1)C(=O)[C@H]1CN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CCN1C(=O)OC1CCCCC1.CCc1nccn1CCCN(Cc1ccccc1)C(=O)[C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CCN1C(=O)OC1CCCCC1.Cc1cc(C)n(CCCN(Cc2ccccc2)C(=O)[C@H]2CN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CCN2C(=O)OC2CCCCC2)c1.Cc1ccn(CCCN(Cc2ccc(F)cc2)C(=O)[C@H]2CN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CCN2C(=O)OC2CCCCC2)c1
InChIInChI=1S/C42H50ClN5O3.C41H47ClFN5O3.2C41H49ClN6O3.2CH4/c1-30-25-31(2)45(27-30)21-10-22-47(28-32-11-5-3-6-12-32)41(49)38-29-46(23-24-48(38)42(50)51-36-14-7-4-8-15-36)40-37-19-18-35(43)26-34(37)17-16-33-13-9-20-44-39(33)40;1-29-18-22-45(26-29)20-6-21-47(27-30-10-15-34(43)16-11-30)40(49)37-28-46(23-24-48(37)41(50)51-35-8-3-2-4-9-35)39-36-17-14-33(42)25-32(36)13-12-31-7-5-19-44-38(31)39;2*1-2-37-43-21-24-45(37)22-10-23-47(28-30-11-5-3-6-12-30)40(49)36-29-46(25-26-48(36)41(50)51-34-14-7-4-8-15-34)39-35-19-18-33(42)27-32(35)17-16-31-13-9-20-44-38(31)39;;/h3,5-6,9,11-13,18-20,25-27,36,38,40H,4,7-8,10,14-17,21-24,28-29H2,1-2H3;5,7,10-11,14-19,22,25-26,35,37,39H,2-4,6,8-9,12-13,20-21,23-24,27-28H2,1H3;2*3,5-6,9,11-13,18-21,24,27,34,36,39H,2,4,7-8,10,14-17,22-23,25-26,28-29H2,1H3;2*1H4/t38-,40+;37-,39+;36-,39+;36-,39-;;/m1111../s1
InChIKeyLPMSTTCSPTWFKS-OSLFEXKCSA-N
MW2871.41 g/mol
LogP31.45
Rot. Bonds38

About cyclohexyl (2R)-2-[benzyl-[3-(2,4-dimethylpyrrol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-[3-(3-methylpyrrol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate;methane

cyclohexyl (2R)-2-[benzyl-[3-(2,4-dimethylpyrrol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-[3-(3-methylpyrrol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate;methane (PubChem CID 159418816) has the molecular formula C167H203Cl4FN22O12 and a molecular weight of 2871.41 g/mol. Its IUPAC name is cyclohexyl (2R)-2-[benzyl-[3-(2,4-dimethylpyrrol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-[3-(3-methylpyrrol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate;methane.

Molecular Properties

Compound Namecyclohexyl (2R)-2-[benzyl-[3-(2,4-dimethylpyrrol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-[3-(3-methylpyrrol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate;methane
PubChem CID159418816
Molecular FormulaC167H203Cl4FN22O12
Molecular Weight2871.41 g/mol
Exact Mass2867.47
IUPAC Namecyclohexyl (2R)-2-[benzyl-[3-(2,4-dimethylpyrrol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-[3-(3-methylpyrrol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate;methane
SMILESC.C.CCc1nccn1CCCN(Cc1ccccc1)C(=O)[C@H]1CN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CCN1C(=O)OC1CCCCC1.CCc1nccn1CCCN(Cc1ccccc1)C(=O)[C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CCN1C(=O)OC1CCCCC1.Cc1cc(C)n(CCCN(Cc2ccccc2)C(=O)[C@H]2CN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CCN2C(=O)OC2CCCCC2)c1.Cc1ccn(CCCN(Cc2ccc(F)cc2)C(=O)[C@H]2CN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CCN2C(=O)OC2CCCCC2)c1
InChIInChI=1S/C42H50ClN5O3.C41H47ClFN5O3.2C41H49ClN6O3.2CH4/c1-30-25-31(2)45(27-30)21-10-22-47(28-32-11-5-3-6-12-32)41(49)38-29-46(23-24-48(38)42(50)51-36-14-7-4-8-15-36)40-37-19-18-35(43)26-34(37)17-16-33-13-9-20-44-39(33)40;1-29-18-22-45(26-29)20-6-21-47(27-30-10-15-34(43)16-11-30)40(49)37-28-46(23-24-48(37)41(50)51-35-8-3-2-4-9-35)39-36-17-14-33(42)25-32(36)13-12-31-7-5-19-44-38(31)39;2*1-2-37-43-21-24-45(37)22-10-23-47(28-30-11-5-3-6-12-30)40(49)36-29-46(25-26-48(36)41(50)51-34-14-7-4-8-15-34)39-35-19-18-33(42)27-32(35)17-16-31-13-9-20-44-38(31)39;;/h3,5-6,9,11-13,18-20,25-27,36,38,40H,4,7-8,10,14-17,21-24,28-29H2,1-2H3;5,7,10-11,14-19,22,25-26,35,37,39H,2-4,6,8-9,12-13,20-21,23-24,27-28H2,1H3;2*3,5-6,9,11-13,18-21,24,27,34,36,39H,2,4,7-8,10,14-17,22-23,25-26,28-29H2,1H3;2*1H4/t38-,40+;37-,39+;36-,39+;36-,39-;;/m1111../s1
InChIKeyLPMSTTCSPTWFKS-OSLFEXKCSA-N
XLogP31.45
TPSA309.42 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds38
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002871.41
LogP ≤ 531.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze cyclohexyl (2R)-2-[benzyl-[3-(2,4-dimethylpyrrol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-[3-(3-methylpyrrol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2R)-2-[benzyl-[3-(2,4-dimethylpyrrol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-[3-(3-methylpyrrol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate;methane?
The IUPAC name of cyclohexyl (2R)-2-[benzyl-[3-(2,4-dimethylpyrrol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-[3-(3-methylpyrrol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate;methane (CID 159418816) is cyclohexyl (2R)-2-[benzyl-[3-(2,4-dimethylpyrrol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-[3-(3-methylpyrrol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate;methane.
What is the SMILES notation for cyclohexyl (2R)-2-[benzyl-[3-(2,4-dimethylpyrrol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-[3-(3-methylpyrrol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate;methane?
The canonical SMILES for cyclohexyl (2R)-2-[benzyl-[3-(2,4-dimethylpyrrol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-[3-(3-methylpyrrol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate;methane is C.C.CCc1nccn1CCCN(Cc1ccccc1)C(=O)[C@H]1CN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CCN1C(=O)OC1CCCCC1.CCc1nccn1CCCN(Cc1ccccc1)C(=O)[C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CCN1C(=O)OC1CCCCC1.Cc1cc(C)n(CCCN(Cc2ccccc2)C(=O)[C@H]2CN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CCN2C(=O)OC2CCCCC2)c1.Cc1ccn(CCCN(Cc2ccc(F)cc2)C(=O)[C@H]2CN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CCN2C(=O)OC2CCCCC2)c1.
What is the InChIKey of cyclohexyl (2R)-2-[benzyl-[3-(2,4-dimethylpyrrol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-[3-(3-methylpyrrol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate;methane?
The InChIKey is LPMSTTCSPTWFKS-OSLFEXKCSA-N. The full InChI is InChI=1S/C42H50ClN5O3.C41H47ClFN5O3.2C41H49ClN6O3.2CH4/c1-30-25-31(2)45(27-30)21-10-22-47(28-32-11-5-3-6-12-32)41(49)38-29-46(23-24-48(38)42(50)51-36-14-7-4-8-15-36)40-37-19-18-35(43)26-34(37)17-16-33-13-9-20-44-39(33)40;1-29-18-22-45(26-29)20-6-21-47(27-30-10-15-34(43)16-11-30)40(49)37-28-46(23-24-48(37)41(50)51-35-8-3-2-4-9-35)39-36-17-14-33(42)25-32(36)13-12-31-7-5-19-44-38(31)39;2*1-2-37-43-21-24-45(37)22-10-23-47(28-30-11-5-3-6-12-30)40(49)36-29-46(25-26-48(36)41(50)51-34-14-7-4-8-15-34)39-35-19-18-33(42)27-32(35)17-16-31-13-9-20-44-38(31)39;;/h3,5-6,9,11-13,18-20,25-27,36,38,40H,4,7-8,10,14-17,21-24,28-29H2,1-2H3;5,7,10-11,14-19,22,25-26,35,37,39H,2-4,6,8-9,12-13,20-21,23-24,27-28H2,1H3;2*3,5-6,9,11-13,18-21,24,27,34,36,39H,2,4,7-8,10,14-17,22-23,25-26,28-29H2,1H3;2*1H4/t38-,40+;37-,39+;36-,39+;36-,39-;;/m1111../s1.
What are the key properties of cyclohexyl (2R)-2-[benzyl-[3-(2,4-dimethylpyrrol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-[3-(3-methylpyrrol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate;methane?
cyclohexyl (2R)-2-[benzyl-[3-(2,4-dimethylpyrrol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-[3-(3-methylpyrrol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate;methane has a molecular weight of 2871.41 g/mol, XLogP of 31.45, 38 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2R)-2-[benzyl-[3-(2,4-dimethylpyrrol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-2-[benzyl-[3-(2-ethylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate;cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-[3-(3-methylpyrrol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate;methane is sourced from PubChem (CID 159418816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).