azane;benzyl N-[(4S)-5-amino-4-methylhexyl]carbamate;benzyl N-[(4S)-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylhexyl]carbamate;bis([(4S)-4-chloro-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;dichloride

C102H120Cl4F4N14O9 — CID 160881401

IUPACazane;benzyl N-[(4S)-5-amino-4-methylhexyl]carbamate;benzyl N-[(4S)-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylhexyl]carbamate;bis([(4S)-4-chloro-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;dichloride
SMILESCC(N)[C@@H](C)CCCNC(=O)OCc1ccccc1.CC(NC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)[C@@H](C)CCCNC(=O)OCc1ccccc1.CC(NC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)[C@@H](Cl)CCC[NH3+].CC(NC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)[C@@H](Cl)CCC[NH3+].N.N.O=COc1cc2ccc(-c3ccc(F)cc3)cc2[nH]1.[Cl-].[Cl-]
InChIInChI=1S/C30H32FN3O3.2C21H23ClFN3O.C15H10FNO2.C15H24N2O2.2ClH.2H3N/c1-20(7-6-16-32-30(36)37-19-22-8-4-3-5-9-22)21(2)33-29(35)28-18-25-11-10-24(17-27(25)34-28)23-12-14-26(31)15-13-23;2*1-13(18(22)3-2-10-24)25-21(27)20-12-16-5-4-15(11-19(16)26-20)14-6-8-17(23)9-7-14;16-13-5-3-10(4-6-13)11-1-2-12-8-15(19-9-18)17-14(12)7-11;1-12(13(2)16)7-6-10-17-15(18)19-11-14-8-4-3-5-9-14;;;;/h3-5,8-15,17-18,20-21,34H,6-7,16,19H2,1-2H3,(H,32,36)(H,33,35);2*4-9,11-13,18,26H,2-3,10,24H2,1H3,(H,25,27);1-9,17H;3-5,8-9,12-13H,6-7,10-11,16H2,1-2H3,(H,17,18);2*1H;2*1H3/t20-,21?;2*13?,18-;;12-,13?;;;;/m000.0..../s1
InChIKeyWZPBSQPZYIUFIU-ZJCAPSELSA-N
MW1903.97 g/mol
LogP14.40
Rot. Bonds34

About azane;benzyl N-[(4S)-5-amino-4-methylhexyl]carbamate;benzyl N-[(4S)-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylhexyl]carbamate;bis([(4S)-4-chloro-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;dichloride

azane;benzyl N-[(4S)-5-amino-4-methylhexyl]carbamate;benzyl N-[(4S)-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylhexyl]carbamate;bis([(4S)-4-chloro-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;dichloride (PubChem CID 160881401) has the molecular formula C102H120Cl4F4N14O9 and a molecular weight of 1903.97 g/mol. Its IUPAC name is azane;benzyl N-[(4S)-5-amino-4-methylhexyl]carbamate;benzyl N-[(4S)-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylhexyl]carbamate;bis([(4S)-4-chloro-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;dichloride.

Molecular Properties

Compound Nameazane;benzyl N-[(4S)-5-amino-4-methylhexyl]carbamate;benzyl N-[(4S)-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylhexyl]carbamate;bis([(4S)-4-chloro-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;dichloride
PubChem CID160881401
Molecular FormulaC102H120Cl4F4N14O9
Molecular Weight1903.97 g/mol
Exact Mass1900.81
IUPAC Nameazane;benzyl N-[(4S)-5-amino-4-methylhexyl]carbamate;benzyl N-[(4S)-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylhexyl]carbamate;bis([(4S)-4-chloro-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;dichloride
SMILESCC(N)[C@@H](C)CCCNC(=O)OCc1ccccc1.CC(NC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)[C@@H](C)CCCNC(=O)OCc1ccccc1.CC(NC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)[C@@H](Cl)CCC[NH3+].CC(NC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)[C@@H](Cl)CCC[NH3+].N.N.O=COc1cc2ccc(-c3ccc(F)cc3)cc2[nH]1.[Cl-].[Cl-]
InChIInChI=1S/C30H32FN3O3.2C21H23ClFN3O.C15H10FNO2.C15H24N2O2.2ClH.2H3N/c1-20(7-6-16-32-30(36)37-19-22-8-4-3-5-9-22)21(2)33-29(35)28-18-25-11-10-24(17-27(25)34-28)23-12-14-26(31)15-13-23;2*1-13(18(22)3-2-10-24)25-21(27)20-12-16-5-4-15(11-19(16)26-20)14-6-8-17(23)9-7-14;16-13-5-3-10(4-6-13)11-1-2-12-8-15(19-9-18)17-14(12)7-11;1-12(13(2)16)7-6-10-17-15(18)19-11-14-8-4-3-5-9-14;;;;/h3-5,8-15,17-18,20-21,34H,6-7,16,19H2,1-2H3,(H,32,36)(H,33,35);2*4-9,11-13,18,26H,2-3,10,24H2,1H3,(H,25,27);1-9,17H;3-5,8-9,12-13H,6-7,10-11,16H2,1-2H3,(H,17,18);2*1H;2*1H3/t20-,21?;2*13?,18-;;12-,13?;;;;/m000.0..../s1
InChIKeyWZPBSQPZYIUFIU-ZJCAPSELSA-N
XLogP14.40
TPSA404.72 Ų
H-Bond Donors14
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001903.97
LogP ≤ 514.40
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze azane;benzyl N-[(4S)-5-amino-4-methylhexyl]carbamate;benzyl N-[(4S)-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylhexyl]carbamate;bis([(4S)-4-chloro-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;benzyl N-[(4S)-5-amino-4-methylhexyl]carbamate;benzyl N-[(4S)-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylhexyl]carbamate;bis([(4S)-4-chloro-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;dichloride?
The IUPAC name of azane;benzyl N-[(4S)-5-amino-4-methylhexyl]carbamate;benzyl N-[(4S)-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylhexyl]carbamate;bis([(4S)-4-chloro-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;dichloride (CID 160881401) is azane;benzyl N-[(4S)-5-amino-4-methylhexyl]carbamate;benzyl N-[(4S)-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylhexyl]carbamate;bis([(4S)-4-chloro-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;dichloride.
What is the SMILES notation for azane;benzyl N-[(4S)-5-amino-4-methylhexyl]carbamate;benzyl N-[(4S)-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylhexyl]carbamate;bis([(4S)-4-chloro-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;dichloride?
The canonical SMILES for azane;benzyl N-[(4S)-5-amino-4-methylhexyl]carbamate;benzyl N-[(4S)-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylhexyl]carbamate;bis([(4S)-4-chloro-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;dichloride is CC(N)[C@@H](C)CCCNC(=O)OCc1ccccc1.CC(NC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)[C@@H](C)CCCNC(=O)OCc1ccccc1.CC(NC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)[C@@H](Cl)CCC[NH3+].CC(NC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)[C@@H](Cl)CCC[NH3+].N.N.O=COc1cc2ccc(-c3ccc(F)cc3)cc2[nH]1.[Cl-].[Cl-].
What is the InChIKey of azane;benzyl N-[(4S)-5-amino-4-methylhexyl]carbamate;benzyl N-[(4S)-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylhexyl]carbamate;bis([(4S)-4-chloro-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;dichloride?
The InChIKey is WZPBSQPZYIUFIU-ZJCAPSELSA-N. The full InChI is InChI=1S/C30H32FN3O3.2C21H23ClFN3O.C15H10FNO2.C15H24N2O2.2ClH.2H3N/c1-20(7-6-16-32-30(36)37-19-22-8-4-3-5-9-22)21(2)33-29(35)28-18-25-11-10-24(17-27(25)34-28)23-12-14-26(31)15-13-23;2*1-13(18(22)3-2-10-24)25-21(27)20-12-16-5-4-15(11-19(16)26-20)14-6-8-17(23)9-7-14;16-13-5-3-10(4-6-13)11-1-2-12-8-15(19-9-18)17-14(12)7-11;1-12(13(2)16)7-6-10-17-15(18)19-11-14-8-4-3-5-9-14;;;;/h3-5,8-15,17-18,20-21,34H,6-7,16,19H2,1-2H3,(H,32,36)(H,33,35);2*4-9,11-13,18,26H,2-3,10,24H2,1H3,(H,25,27);1-9,17H;3-5,8-9,12-13H,6-7,10-11,16H2,1-2H3,(H,17,18);2*1H;2*1H3/t20-,21?;2*13?,18-;;12-,13?;;;;/m000.0..../s1.
What are the key properties of azane;benzyl N-[(4S)-5-amino-4-methylhexyl]carbamate;benzyl N-[(4S)-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylhexyl]carbamate;bis([(4S)-4-chloro-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;dichloride?
azane;benzyl N-[(4S)-5-amino-4-methylhexyl]carbamate;benzyl N-[(4S)-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylhexyl]carbamate;bis([(4S)-4-chloro-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;dichloride has a molecular weight of 1903.97 g/mol, XLogP of 14.40, 34 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for azane;benzyl N-[(4S)-5-amino-4-methylhexyl]carbamate;benzyl N-[(4S)-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylhexyl]carbamate;bis([(4S)-4-chloro-5-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexyl]azanium);[6-(4-fluorophenyl)-1H-indol-2-yl] formate;dichloride is sourced from PubChem (CID 160881401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).