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

C100H136Cl4F4N14O11 — CID 159505360

IUPACazane;tert-butyl (3S)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4R)-4-chloro-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;dichloride
SMILESC.C.C.CC(C)(C)OC(=O)C[C@@H](CN)CCCNC(=O)OC(C)(C)C.C[C@H](CCCNC(=O)OC(C)(C)C)CNC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1.N.N.O=C(O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1.[Cl-].[Cl-].[NH3+]CCC[C@@H](Cl)CNC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1.[NH3+]CCC[C@@H](Cl)CNC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1
InChIInChI=1S/C26H32FN3O3.2C20H21ClFN3O.C16H32N2O4.C15H10FNO2.3CH4.2ClH.2H3N/c1-17(6-5-13-28-25(32)33-26(2,3)4)16-29-24(31)23-15-20-14-19(9-12-22(20)30-23)18-7-10-21(27)11-8-18;2*21-16(2-1-9-23)12-24-20(26)19-11-15-10-14(5-8-18(15)25-19)13-3-6-17(22)7-4-13;1-15(2,3)21-13(19)10-12(11-17)8-7-9-18-14(20)22-16(4,5)6;16-12-4-1-9(2-5-12)10-3-6-13-11(7-10)8-14(17-13)15(18)19;;;;;;;/h7-12,14-15,17,30H,5-6,13,16H2,1-4H3,(H,28,32)(H,29,31);2*3-8,10-11,16,25H,1-2,9,12,23H2,(H,24,26);12H,7-11,17H2,1-6H3,(H,18,20);1-8,17H,(H,18,19);3*1H4;2*1H;2*1H3/t17-;2*16-;12-;;;;;;;;/m1110......../s1
InChIKeyNOTDDVKYUDMLKF-PAIXWZMNSA-N
MW1928.08 g/mol
LogP14.82
Rot. Bonds31

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

azane;tert-butyl (3S)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4R)-4-chloro-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;dichloride (PubChem CID 159505360) has the molecular formula C100H136Cl4F4N14O11 and a molecular weight of 1928.08 g/mol. Its IUPAC name is azane;tert-butyl (3S)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4R)-4-chloro-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;dichloride.

Molecular Properties

Compound Nameazane;tert-butyl (3S)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4R)-4-chloro-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;dichloride
PubChem CID159505360
Molecular FormulaC100H136Cl4F4N14O11
Molecular Weight1928.08 g/mol
Exact Mass1924.92
IUPAC Nameazane;tert-butyl (3S)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4R)-4-chloro-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;dichloride
SMILESC.C.C.CC(C)(C)OC(=O)C[C@@H](CN)CCCNC(=O)OC(C)(C)C.C[C@H](CCCNC(=O)OC(C)(C)C)CNC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1.N.N.O=C(O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1.[Cl-].[Cl-].[NH3+]CCC[C@@H](Cl)CNC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1.[NH3+]CCC[C@@H](Cl)CNC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1
InChIInChI=1S/C26H32FN3O3.2C20H21ClFN3O.C16H32N2O4.C15H10FNO2.3CH4.2ClH.2H3N/c1-17(6-5-13-28-25(32)33-26(2,3)4)16-29-24(31)23-15-20-14-19(9-12-22(20)30-23)18-7-10-21(27)11-8-18;2*21-16(2-1-9-23)12-24-20(26)19-11-15-10-14(5-8-18(15)25-19)13-3-6-17(22)7-4-13;1-15(2,3)21-13(19)10-12(11-17)8-7-9-18-14(20)22-16(4,5)6;16-12-4-1-9(2-5-12)10-3-6-13-11(7-10)8-14(17-13)15(18)19;;;;;;;/h7-12,14-15,17,30H,5-6,13,16H2,1-4H3,(H,28,32)(H,29,31);2*3-8,10-11,16,25H,1-2,9,12,23H2,(H,24,26);12H,7-11,17H2,1-6H3,(H,18,20);1-8,17H,(H,18,19);3*1H4;2*1H;2*1H3/t17-;2*16-;12-;;;;;;;;/m1110......../s1
InChIKeyNOTDDVKYUDMLKF-PAIXWZMNSA-N
XLogP14.82
TPSA442.02 Ų
H-Bond Donors15
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001928.08
LogP ≤ 514.82
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(5-chloro-1H-indol-2-yl)methanone;tert-butyl 2-[(3S)-1-(5-chloro-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;5-chloro-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetaldehyde
CID 157800003
ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 158264635
[(3S,4R)-3-amino-4-fluoropyrrolidin-1-yl]-(5-chloro-6,7-difluoro-1H-indol-2-yl)methanone;tert-butyl 2-[(3S,4S)-1-(5-chloro-6,7-difluoro-1H-indole-2-carbonyl)-4-fluoropyrrolidin-3-yl]acetate;tert-butyl N-[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamate;5-chloro-6,7-difluoro-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetaldehyde
CID 159695179
N-(3-aminocyclohexyl)-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide;tert-butyl N-[3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-[3-[1H-indole-2-carbonyl(2,2,2-trifluoroethyl)amino]cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethanamine;3-fluorobenzaldehyde;N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide;N-[(1S,3S)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid
CID 159736746
azane;tert-butyl (3R)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate;tert-butyl N-[(5S)-6-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-5-methylhexan-2-yl]carbamate;bis([(5S)-5-chloro-6-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;dichloride
CID 157304273
azane;tert-butyl N-[(3S)-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-methylbutyl]carbamate;[(3S)-3-chloro-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]butyl]azanium;N-[(2S)-2,4-dichlorobutyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;(2S)-2-methylpentan-1-amine;chloride
CID 157840341
N-[[(1S,3R)-3-aminocyclopentyl]methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[[(2S,4S)-4-[[(2R)-2-amino-3-methylbutanoyl]amino]pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;tert-butyl N-[(1R,3S)-3-(aminomethyl)cyclopentyl]carbamate;tert-butyl N-[(2R)-1-[[(1R,3S)-3-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(1R,3S)-3-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]cyclopentyl]carbamate;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride
CID 157997601
N-(3-aminocyclohexyl)-N-ethyl-1H-indole-2-carboxamide;tert-butyl N-[3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-[3-[ethyl(1H-indole-2-carbonyl)amino]cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethanamine;N-ethyl-N-[(3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide;N-ethyl-N-[(3S)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide;3-fluorobenzaldehyde;1H-indole-2-carboxylic acid
CID 157999441
N-[[(4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;tert-butyl N-[[(1R,3S)-3-(aminomethyl)cyclopentyl]methyl]carbamate;N-[[(3R)-3-ethylcyclopentyl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[[(4S)-4-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;molecular hydrogen;hydrochloride
CID 158003691
sodium;tert-butyl N-[(2S)-1-[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide);5-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxylic acid;methyl 3-bromo-5-(4-fluorophenyl)-1H-indole-2-carboxylate;methyl 5-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;hydroxide;hydrochloride
CID 158044112
5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-fluoro-1H-indole-2-carboxylic acid;5-[2-[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-3-methyl-1H-indole-2-carboxylic acid
CID 158659976
5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxamide;5-[2-[(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-3-phenylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid;dihydrochloride
CID 158777382

Frequently Asked Questions

What is the IUPAC name of azane;tert-butyl (3S)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4R)-4-chloro-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;dichloride?
The IUPAC name of azane;tert-butyl (3S)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4R)-4-chloro-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;dichloride (CID 159505360) is azane;tert-butyl (3S)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4R)-4-chloro-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;dichloride.
What is the SMILES notation for azane;tert-butyl (3S)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4R)-4-chloro-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;dichloride?
The canonical SMILES for azane;tert-butyl (3S)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4R)-4-chloro-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;dichloride is C.C.C.CC(C)(C)OC(=O)C[C@@H](CN)CCCNC(=O)OC(C)(C)C.C[C@H](CCCNC(=O)OC(C)(C)C)CNC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1.N.N.O=C(O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1.[Cl-].[Cl-].[NH3+]CCC[C@@H](Cl)CNC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1.[NH3+]CCC[C@@H](Cl)CNC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1.
What is the InChIKey of azane;tert-butyl (3S)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4R)-4-chloro-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;dichloride?
The InChIKey is NOTDDVKYUDMLKF-PAIXWZMNSA-N. The full InChI is InChI=1S/C26H32FN3O3.2C20H21ClFN3O.C16H32N2O4.C15H10FNO2.3CH4.2ClH.2H3N/c1-17(6-5-13-28-25(32)33-26(2,3)4)16-29-24(31)23-15-20-14-19(9-12-22(20)30-23)18-7-10-21(27)11-8-18;2*21-16(2-1-9-23)12-24-20(26)19-11-15-10-14(5-8-18(15)25-19)13-3-6-17(22)7-4-13;1-15(2,3)21-13(19)10-12(11-17)8-7-9-18-14(20)22-16(4,5)6;16-12-4-1-9(2-5-12)10-3-6-13-11(7-10)8-14(17-13)15(18)19;;;;;;;/h7-12,14-15,17,30H,5-6,13,16H2,1-4H3,(H,28,32)(H,29,31);2*3-8,10-11,16,25H,1-2,9,12,23H2,(H,24,26);12H,7-11,17H2,1-6H3,(H,18,20);1-8,17H,(H,18,19);3*1H4;2*1H;2*1H3/t17-;2*16-;12-;;;;;;;;/m1110......../s1.
What are the key properties of azane;tert-butyl (3S)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4R)-4-chloro-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;dichloride?
azane;tert-butyl (3S)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4R)-4-chloro-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;dichloride has a molecular weight of 1928.08 g/mol, XLogP of 14.82, 31 rotatable bonds, 15 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for azane;tert-butyl (3S)-3-(aminomethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate;bis([(4R)-4-chloro-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentyl]azanium);5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;dichloride is sourced from PubChem (CID 159505360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).