bis(tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamoyloxy]pentanoyl]piperazine-1-carboxylate);tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoyl]piperazine-1-carboxylate;5-(3-fluorophenyl)-1,2-oxazole-3-carbonyl azide;sulfane

C99H123Cl3F6N20O21S3 — CID 161047181

IUPACbis(tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamoyloxy]pentanoyl]piperazine-1-carboxylate);tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoyl]piperazine-1-carboxylate;5-(3-fluorophenyl)-1,2-oxazole-3-carbonyl azide;sulfane
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)COC(=O)Nc1cc(-c2cccc(F)c2)on1.CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)COC(=O)Nc1cc(-c2cccc(F)c2)on1.CN(C(=O)NCc1cccc(F)c1Cl)[C@H](CO)CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.S.S.S.[N-]=[N+]=NC(=O)c1cc(-c2cccc(F)c2)on1
InChIInChI=1S/2C33H39ClF2N6O7.C23H34ClFN4O5.C10H5FN4O2.3H2S/c2*1-33(2,3)48-32(46)42-15-13-41(14-16-42)28(43)12-11-24(40(4)30(44)37-19-22-8-6-10-25(36)29(22)34)20-47-31(45)38-27-18-26(49-39-27)21-7-5-9-23(35)17-21;1-23(2,3)34-22(33)29-12-10-28(11-13-29)19(31)9-8-17(15-30)27(4)21(32)26-14-16-6-5-7-18(25)20(16)24;11-7-3-1-2-6(4-7)9-5-8(14-17-9)10(16)13-15-12;;;/h2*5-10,17-18,24H,11-16,19-20H2,1-4H3,(H,37,44)(H,38,39,45);5-7,17,30H,8-15H2,1-4H3,(H,26,32);1-5H;3*1H2/t2*24-;17-;;;;/m000..../s1
InChIKeyUBQOFGTVQNNWCW-JKLJQJBMSA-N
MW2245.74 g/mol
LogP17.89
Rot. Bonds29

About bis(tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamoyloxy]pentanoyl]piperazine-1-carboxylate);tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoyl]piperazine-1-carboxylate;5-(3-fluorophenyl)-1,2-oxazole-3-carbonyl azide;sulfane

bis(tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamoyloxy]pentanoyl]piperazine-1-carboxylate);tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoyl]piperazine-1-carboxylate;5-(3-fluorophenyl)-1,2-oxazole-3-carbonyl azide;sulfane (PubChem CID 161047181) has the molecular formula C99H123Cl3F6N20O21S3 and a molecular weight of 2245.74 g/mol. Its IUPAC name is bis(tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamoyloxy]pentanoyl]piperazine-1-carboxylate);tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoyl]piperazine-1-carboxylate;5-(3-fluorophenyl)-1,2-oxazole-3-carbonyl azide;sulfane.

Molecular Properties

Compound Namebis(tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamoyloxy]pentanoyl]piperazine-1-carboxylate);tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoyl]piperazine-1-carboxylate;5-(3-fluorophenyl)-1,2-oxazole-3-carbonyl azide;sulfane
PubChem CID161047181
Molecular FormulaC99H123Cl3F6N20O21S3
Molecular Weight2245.74 g/mol
Exact Mass2242.73
IUPAC Namebis(tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamoyloxy]pentanoyl]piperazine-1-carboxylate);tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoyl]piperazine-1-carboxylate;5-(3-fluorophenyl)-1,2-oxazole-3-carbonyl azide;sulfane
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)COC(=O)Nc1cc(-c2cccc(F)c2)on1.CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)COC(=O)Nc1cc(-c2cccc(F)c2)on1.CN(C(=O)NCc1cccc(F)c1Cl)[C@H](CO)CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.S.S.S.[N-]=[N+]=NC(=O)c1cc(-c2cccc(F)c2)on1
InChIInChI=1S/2C33H39ClF2N6O7.C23H34ClFN4O5.C10H5FN4O2.3H2S/c2*1-33(2,3)48-32(46)42-15-13-41(14-16-42)28(43)12-11-24(40(4)30(44)37-19-22-8-6-10-25(36)29(22)34)20-47-31(45)38-27-18-26(49-39-27)21-7-5-9-23(35)17-21;1-23(2,3)34-22(33)29-12-10-28(11-13-29)19(31)9-8-17(15-30)27(4)21(32)26-14-16-6-5-7-18(25)20(16)24;11-7-3-1-2-6(4-7)9-5-8(14-17-9)10(16)13-15-12;;;/h2*5-10,17-18,24H,11-16,19-20H2,1-4H3,(H,37,44)(H,38,39,45);5-7,17,30H,8-15H2,1-4H3,(H,26,32);1-5H;3*1H2/t2*24-;17-;;;;/m000..../s1
InChIKeyUBQOFGTVQNNWCW-JKLJQJBMSA-N
XLogP17.89
TPSA487.38 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds29
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002245.74
LogP ≤ 517.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze bis(tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamoyloxy]pentanoyl]piperazine-1-carboxylate);tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoyl]piperazine-1-carboxylate;5-(3-fluorophenyl)-1,2-oxazole-3-carbonyl azide;sulfane with MolForge

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Related Compounds

[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4-(2,2-difluoroethylamino)butyl] N-(5-phenyl-1,2-oxazol-3-yl)carbamate
CID 149157022
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(4-methylpiperazin-1-yl)-5-oxopentyl] N-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]carbamate
CID 158908473
[(2S)-3-amino-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]propyl] N-[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamate
CID 90936736
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[4-(3,3-dimethylbutanoyl)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 67890413
4-[(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoyl]piperazine-1-carboxylic acid
CID 69010006
tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate
CID 149085090
methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 66622174
CID 160796582
CID 160796582
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 163632241
1-(5-azido-4,4-difluoro-1-hydroxypentan-2-yl)-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
CID 76654978
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
CID 173001221
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622758

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamoyloxy]pentanoyl]piperazine-1-carboxylate);tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoyl]piperazine-1-carboxylate;5-(3-fluorophenyl)-1,2-oxazole-3-carbonyl azide;sulfane?
The IUPAC name of bis(tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamoyloxy]pentanoyl]piperazine-1-carboxylate);tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoyl]piperazine-1-carboxylate;5-(3-fluorophenyl)-1,2-oxazole-3-carbonyl azide;sulfane (CID 161047181) is bis(tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamoyloxy]pentanoyl]piperazine-1-carboxylate);tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoyl]piperazine-1-carboxylate;5-(3-fluorophenyl)-1,2-oxazole-3-carbonyl azide;sulfane.
What is the SMILES notation for bis(tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamoyloxy]pentanoyl]piperazine-1-carboxylate);tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoyl]piperazine-1-carboxylate;5-(3-fluorophenyl)-1,2-oxazole-3-carbonyl azide;sulfane?
The canonical SMILES for bis(tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamoyloxy]pentanoyl]piperazine-1-carboxylate);tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoyl]piperazine-1-carboxylate;5-(3-fluorophenyl)-1,2-oxazole-3-carbonyl azide;sulfane is CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)COC(=O)Nc1cc(-c2cccc(F)c2)on1.CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)COC(=O)Nc1cc(-c2cccc(F)c2)on1.CN(C(=O)NCc1cccc(F)c1Cl)[C@H](CO)CCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1.S.S.S.[N-]=[N+]=NC(=O)c1cc(-c2cccc(F)c2)on1.
What is the InChIKey of bis(tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamoyloxy]pentanoyl]piperazine-1-carboxylate);tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoyl]piperazine-1-carboxylate;5-(3-fluorophenyl)-1,2-oxazole-3-carbonyl azide;sulfane?
The InChIKey is UBQOFGTVQNNWCW-JKLJQJBMSA-N. The full InChI is InChI=1S/2C33H39ClF2N6O7.C23H34ClFN4O5.C10H5FN4O2.3H2S/c2*1-33(2,3)48-32(46)42-15-13-41(14-16-42)28(43)12-11-24(40(4)30(44)37-19-22-8-6-10-25(36)29(22)34)20-47-31(45)38-27-18-26(49-39-27)21-7-5-9-23(35)17-21;1-23(2,3)34-22(33)29-12-10-28(11-13-29)19(31)9-8-17(15-30)27(4)21(32)26-14-16-6-5-7-18(25)20(16)24;11-7-3-1-2-6(4-7)9-5-8(14-17-9)10(16)13-15-12;;;/h2*5-10,17-18,24H,11-16,19-20H2,1-4H3,(H,37,44)(H,38,39,45);5-7,17,30H,8-15H2,1-4H3,(H,26,32);1-5H;3*1H2/t2*24-;17-;;;;/m000..../s1.
What are the key properties of bis(tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamoyloxy]pentanoyl]piperazine-1-carboxylate);tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoyl]piperazine-1-carboxylate;5-(3-fluorophenyl)-1,2-oxazole-3-carbonyl azide;sulfane?
bis(tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamoyloxy]pentanoyl]piperazine-1-carboxylate);tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoyl]piperazine-1-carboxylate;5-(3-fluorophenyl)-1,2-oxazole-3-carbonyl azide;sulfane has a molecular weight of 2245.74 g/mol, XLogP of 17.89, 29 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[[5-(3-fluorophenyl)-1,2-oxazol-3-yl]carbamoyloxy]pentanoyl]piperazine-1-carboxylate);tert-butyl 4-[(4S)-4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-hydroxypentanoyl]piperazine-1-carboxylate;5-(3-fluorophenyl)-1,2-oxazole-3-carbonyl azide;sulfane is sourced from PubChem (CID 161047181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).