azane;tert-butyl (3R)-3-(aminomethyl)-6-cyclopropyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4S)-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4S)-4-chloro-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;methane;dichloride

C112H152Cl4F4N14O11 — CID 160663293

IUPACazane;tert-butyl (3R)-3-(aminomethyl)-6-cyclopropyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4S)-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4S)-4-chloro-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;methane;dichloride
SMILESC.C.C.CC(C)(C)OC(=O)C[C@H](CN)CCC(NC(=O)OC(C)(C)C)C1CC1.C[C@@H](CCC(NC(=O)OC(C)(C)C)C1CC1)CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1.N.N.O=COc1cc2ccc(-c3ccc(F)cc3)cc2[nH]1.[Cl-].[Cl-].[NH3+]C(CC[C@H](Cl)CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)C1CC1.[NH3+]C(CC[C@H](Cl)CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)C1CC1
InChIInChI=1S/C29H36FN3O3.2C23H25ClFN3O.C19H36N2O4.C15H10FNO2.3CH4.2ClH.2H3N/c1-18(5-14-24(20-6-7-20)33-28(35)36-29(2,3)4)17-31-27(34)26-16-22-9-8-21(15-25(22)32-26)19-10-12-23(30)13-11-19;2*24-18(7-10-20(26)15-1-2-15)13-27-23(29)22-12-17-4-3-16(11-21(17)28-22)14-5-8-19(25)9-6-14;1-18(2,3)24-16(22)11-13(12-20)7-10-15(14-8-9-14)21-17(23)25-19(4,5)6;16-13-5-3-10(4-6-13)11-1-2-12-8-15(19-9-18)17-14(12)7-11;;;;;;;/h8-13,15-16,18,20,24,32H,5-7,14,17H2,1-4H3,(H,31,34)(H,33,35);2*3-6,8-9,11-12,15,18,20,28H,1-2,7,10,13,26H2,(H,27,29);13-15H,7-12,20H2,1-6H3,(H,21,23);1-9,17H;3*1H4;2*1H;2*1H3/t18-,24?;2*18-,20?;13-,15?;;;;;;;;/m0001......../s1
InChIKeySWCXGNBJRNXOPD-ITBNFHRRSA-N
MW2088.34 g/mol
LogP17.77
Rot. Bonds36

About azane;tert-butyl (3R)-3-(aminomethyl)-6-cyclopropyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4S)-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4S)-4-chloro-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;methane;dichloride

azane;tert-butyl (3R)-3-(aminomethyl)-6-cyclopropyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4S)-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4S)-4-chloro-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;methane;dichloride (PubChem CID 160663293) has the molecular formula C112H152Cl4F4N14O11 and a molecular weight of 2088.34 g/mol. Its IUPAC name is azane;tert-butyl (3R)-3-(aminomethyl)-6-cyclopropyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4S)-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4S)-4-chloro-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;methane;dichloride.

Molecular Properties

Compound Nameazane;tert-butyl (3R)-3-(aminomethyl)-6-cyclopropyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4S)-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4S)-4-chloro-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;methane;dichloride
PubChem CID160663293
Molecular FormulaC112H152Cl4F4N14O11
Molecular Weight2088.34 g/mol
Exact Mass2085.05
IUPAC Nameazane;tert-butyl (3R)-3-(aminomethyl)-6-cyclopropyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4S)-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4S)-4-chloro-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;methane;dichloride
SMILESC.C.C.CC(C)(C)OC(=O)C[C@H](CN)CCC(NC(=O)OC(C)(C)C)C1CC1.C[C@@H](CCC(NC(=O)OC(C)(C)C)C1CC1)CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1.N.N.O=COc1cc2ccc(-c3ccc(F)cc3)cc2[nH]1.[Cl-].[Cl-].[NH3+]C(CC[C@H](Cl)CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)C1CC1.[NH3+]C(CC[C@H](Cl)CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)C1CC1
InChIInChI=1S/C29H36FN3O3.2C23H25ClFN3O.C19H36N2O4.C15H10FNO2.3CH4.2ClH.2H3N/c1-18(5-14-24(20-6-7-20)33-28(35)36-29(2,3)4)17-31-27(34)26-16-22-9-8-21(15-25(22)32-26)19-10-12-23(30)13-11-19;2*24-18(7-10-20(26)15-1-2-15)13-27-23(29)22-12-17-4-3-16(11-21(17)28-22)14-5-8-19(25)9-6-14;1-18(2,3)24-16(22)11-13(12-20)7-10-15(14-8-9-14)21-17(23)25-19(4,5)6;16-13-5-3-10(4-6-13)11-1-2-12-8-15(19-9-18)17-14(12)7-11;;;;;;;/h8-13,15-16,18,20,24,32H,5-7,14,17H2,1-4H3,(H,31,34)(H,33,35);2*3-6,8-9,11-12,15,18,20,28H,1-2,7,10,13,26H2,(H,27,29);13-15H,7-12,20H2,1-6H3,(H,21,23);1-9,17H;3*1H4;2*1H;2*1H3/t18-,24?;2*18-,20?;13-,15?;;;;;;;;/m0001......../s1
InChIKeySWCXGNBJRNXOPD-ITBNFHRRSA-N
XLogP17.77
TPSA431.02 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002088.34
LogP ≤ 517.77
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze azane;tert-butyl (3R)-3-(aminomethyl)-6-cyclopropyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4S)-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4S)-4-chloro-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;methane;dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;tert-butyl (3R)-3-(aminomethyl)-6-cyclopropyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4S)-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4S)-4-chloro-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;methane;dichloride?
The IUPAC name of azane;tert-butyl (3R)-3-(aminomethyl)-6-cyclopropyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4S)-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4S)-4-chloro-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;methane;dichloride (CID 160663293) is azane;tert-butyl (3R)-3-(aminomethyl)-6-cyclopropyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4S)-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4S)-4-chloro-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;methane;dichloride.
What is the SMILES notation for azane;tert-butyl (3R)-3-(aminomethyl)-6-cyclopropyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4S)-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4S)-4-chloro-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;methane;dichloride?
The canonical SMILES for azane;tert-butyl (3R)-3-(aminomethyl)-6-cyclopropyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4S)-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4S)-4-chloro-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;methane;dichloride is C.C.C.CC(C)(C)OC(=O)C[C@H](CN)CCC(NC(=O)OC(C)(C)C)C1CC1.C[C@@H](CCC(NC(=O)OC(C)(C)C)C1CC1)CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1.N.N.O=COc1cc2ccc(-c3ccc(F)cc3)cc2[nH]1.[Cl-].[Cl-].[NH3+]C(CC[C@H](Cl)CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)C1CC1.[NH3+]C(CC[C@H](Cl)CNC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)C1CC1.
What is the InChIKey of azane;tert-butyl (3R)-3-(aminomethyl)-6-cyclopropyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4S)-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4S)-4-chloro-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;methane;dichloride?
The InChIKey is SWCXGNBJRNXOPD-ITBNFHRRSA-N. The full InChI is InChI=1S/C29H36FN3O3.2C23H25ClFN3O.C19H36N2O4.C15H10FNO2.3CH4.2ClH.2H3N/c1-18(5-14-24(20-6-7-20)33-28(35)36-29(2,3)4)17-31-27(34)26-16-22-9-8-21(15-25(22)32-26)19-10-12-23(30)13-11-19;2*24-18(7-10-20(26)15-1-2-15)13-27-23(29)22-12-17-4-3-16(11-21(17)28-22)14-5-8-19(25)9-6-14;1-18(2,3)24-16(22)11-13(12-20)7-10-15(14-8-9-14)21-17(23)25-19(4,5)6;16-13-5-3-10(4-6-13)11-1-2-12-8-15(19-9-18)17-14(12)7-11;;;;;;;/h8-13,15-16,18,20,24,32H,5-7,14,17H2,1-4H3,(H,31,34)(H,33,35);2*3-6,8-9,11-12,15,18,20,28H,1-2,7,10,13,26H2,(H,27,29);13-15H,7-12,20H2,1-6H3,(H,21,23);1-9,17H;3*1H4;2*1H;2*1H3/t18-,24?;2*18-,20?;13-,15?;;;;;;;;/m0001......../s1.
What are the key properties of azane;tert-butyl (3R)-3-(aminomethyl)-6-cyclopropyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4S)-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4S)-4-chloro-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;methane;dichloride?
azane;tert-butyl (3R)-3-(aminomethyl)-6-cyclopropyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4S)-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4S)-4-chloro-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;methane;dichloride has a molecular weight of 2088.34 g/mol, XLogP of 17.77, 36 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for azane;tert-butyl (3R)-3-(aminomethyl)-6-cyclopropyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4S)-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4S)-4-chloro-1-cyclopropyl-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;methane;dichloride is sourced from PubChem (CID 160663293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).