dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;oxido formate

C102H131Cs2FN12O23S — CID 157301097

IUPACdicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;oxido formate
SMILESCOC(=O)C[C@H](CC(=O)[C@@H](NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)C(C)C)c1ccc(-c2ccc(O)c3ccccc23)cc1.COC(=O)C[C@H](CC(=O)[C@@H](NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)C(C)C)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.Cc1ccc(S(=O)(=O)CN=[N+]=[N-])cc1.O=CO[O-].[2H]CF.[Cs+].[Cs+].[H-]
InChIInChI=1S/C51H68N6O11.C41H49N3O7.C8H9N3O2S.CH3F.CH2O3.2Cs.H/c1-36(2)49(55-47(59)13-10-23-57(50(61)68-51(4,5)6)46-33-37(3)20-21-53-46)44(58)34-40(35-48(60)62-7)38-14-16-39(17-15-38)41-18-19-45(43-12-9-8-11-42(41)43)67-32-31-66-30-29-65-28-27-64-26-25-63-24-22-54-56-52;1-26(2)39(43-37(47)13-10-22-44(40(49)51-41(4,5)6)36-23-27(3)20-21-42-36)35(46)24-30(25-38(48)50-7)28-14-16-29(17-15-28)31-18-19-34(45)33-12-9-8-11-32(31)33;1-7-2-4-8(5-3-7)14(12,13)6-10-11-9;1-2;2-1-4-3;;;/h8-9,11-12,14-21,33,36,40,49H,10,13,22-32,34-35H2,1-7H3,(H,55,59);8-9,11-12,14-21,23,26,30,39,45H,10,13,22,24-25H2,1-7H3,(H,43,47);2-5H,6H2,1H3;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/t40-,49-;30-,39-;;;;;;/m00....../s1/i;;;1D;;;;
InChIKeyGUHCHWDTIXZADL-VTNKJTPXSA-M
MW2211.11 g/mol
LogP12.00
Rot. Bonds48

About dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;oxido formate

dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;oxido formate (PubChem CID 157301097) has the molecular formula C102H131Cs2FN12O23S and a molecular weight of 2211.11 g/mol. Its IUPAC name is dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;oxido formate.

Molecular Properties

Compound Namedicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;oxido formate
PubChem CID157301097
Molecular FormulaC102H131Cs2FN12O23S
Molecular Weight2211.11 g/mol
Exact Mass2209.73
IUPAC Namedicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;oxido formate
SMILESCOC(=O)C[C@H](CC(=O)[C@@H](NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)C(C)C)c1ccc(-c2ccc(O)c3ccccc23)cc1.COC(=O)C[C@H](CC(=O)[C@@H](NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)C(C)C)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.Cc1ccc(S(=O)(=O)CN=[N+]=[N-])cc1.O=CO[O-].[2H]CF.[Cs+].[Cs+].[H-]
InChIInChI=1S/C51H68N6O11.C41H49N3O7.C8H9N3O2S.CH3F.CH2O3.2Cs.H/c1-36(2)49(55-47(59)13-10-23-57(50(61)68-51(4,5)6)46-33-37(3)20-21-53-46)44(58)34-40(35-48(60)62-7)38-14-16-39(17-15-38)41-18-19-45(43-12-9-8-11-42(41)43)67-32-31-66-30-29-65-28-27-64-26-25-63-24-22-54-56-52;1-26(2)39(43-37(47)13-10-22-44(40(49)51-41(4,5)6)36-23-27(3)20-21-42-36)35(46)24-30(25-38(48)50-7)28-14-16-29(17-15-28)31-18-19-34(45)33-12-9-8-11-32(31)33;1-7-2-4-8(5-3-7)14(12,13)6-10-11-9;1-2;2-1-4-3;;;/h8-9,11-12,14-21,33,36,40,49H,10,13,22-32,34-35H2,1-7H3,(H,55,59);8-9,11-12,14-21,23,26,30,39,45H,10,13,22,24-25H2,1-7H3,(H,43,47);2-5H,6H2,1H3;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/t40-,49-;30-,39-;;;;;;/m00....../s1/i;;;1D;;;;
InChIKeyGUHCHWDTIXZADL-VTNKJTPXSA-M
XLogP12.00
TPSA477.20 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds48
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002211.11
LogP ≤ 512.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;oxido formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;oxido formate?
The IUPAC name of dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;oxido formate (CID 157301097) is dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;oxido formate.
What is the SMILES notation for dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;oxido formate?
The canonical SMILES for dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;oxido formate is COC(=O)C[C@H](CC(=O)[C@@H](NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)C(C)C)c1ccc(-c2ccc(O)c3ccccc23)cc1.COC(=O)C[C@H](CC(=O)[C@@H](NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)C(C)C)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.Cc1ccc(S(=O)(=O)CN=[N+]=[N-])cc1.O=CO[O-].[2H]CF.[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;oxido formate?
The InChIKey is GUHCHWDTIXZADL-VTNKJTPXSA-M. The full InChI is InChI=1S/C51H68N6O11.C41H49N3O7.C8H9N3O2S.CH3F.CH2O3.2Cs.H/c1-36(2)49(55-47(59)13-10-23-57(50(61)68-51(4,5)6)46-33-37(3)20-21-53-46)44(58)34-40(35-48(60)62-7)38-14-16-39(17-15-38)41-18-19-45(43-12-9-8-11-42(41)43)67-32-31-66-30-29-65-28-27-64-26-25-63-24-22-54-56-52;1-26(2)39(43-37(47)13-10-22-44(40(49)51-41(4,5)6)36-23-27(3)20-21-42-36)35(46)24-30(25-38(48)50-7)28-14-16-29(17-15-28)31-18-19-34(45)33-12-9-8-11-32(31)33;1-7-2-4-8(5-3-7)14(12,13)6-10-11-9;1-2;2-1-4-3;;;/h8-9,11-12,14-21,33,36,40,49H,10,13,22-32,34-35H2,1-7H3,(H,55,59);8-9,11-12,14-21,23,26,30,39,45H,10,13,22,24-25H2,1-7H3,(H,43,47);2-5H,6H2,1H3;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/t40-,49-;30-,39-;;;;;;/m00....../s1/i;;;1D;;;;.
What are the key properties of dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;oxido formate?
dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;oxido formate has a molecular weight of 2211.11 g/mol, XLogP of 12.00, 48 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;1-(azidomethylsulfonyl)-4-methylbenzene;deuterio(fluoro)methane;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate;oxido formate is sourced from PubChem (CID 157301097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).