dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[4-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-(6-hydroxynaphthalen-2-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate

C96H119Cs2N9O23S — CID 159736738

IUPACdicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[4-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-(6-hydroxynaphthalen-2-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate
SMILESCCS(=O)(=O)c1ccc(C)cc1.COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc3cc(O)ccc3c2)cc1.COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc3cc(OCCOCCOCCOCCOCCN=[N+]=[N-])ccc3c2)cc1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C48H62N6O11.C38H43N3O7.C9H12O2S.CH2O3.2Cs.H/c1-35-16-17-50-44(29-35)54(47(58)65-48(2,3)4)19-6-7-45(56)51-34-42(55)31-41(33-46(57)59-5)37-10-8-36(9-11-37)38-12-13-40-32-43(15-14-39(40)30-38)64-28-27-63-26-25-62-24-23-61-22-21-60-20-18-52-53-49;1-25-16-17-39-34(19-25)41(37(46)48-38(2,3)4)18-6-7-35(44)40-24-33(43)22-31(23-36(45)47-5)27-10-8-26(9-11-27)28-12-13-30-21-32(42)15-14-29(30)20-28;1-3-12(10,11)9-6-4-8(2)5-7-9;2-1-4-3;;;/h8-17,29-30,32,41H,6-7,18-28,31,33-34H2,1-5H3,(H,51,56);8-17,19-21,31,42H,6-7,18,22-24H2,1-5H3,(H,40,44);4-7H,3H2,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1/t41-;31-;;;;;/m00...../s1
InChIKeyMLCHLUJFIKWFOK-NLDPZYCLSA-M
MW2064.92 g/mol
LogP9.11
Rot. Bonds45

About dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[4-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-(6-hydroxynaphthalen-2-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate

dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[4-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-(6-hydroxynaphthalen-2-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate (PubChem CID 159736738) has the molecular formula C96H119Cs2N9O23S and a molecular weight of 2064.92 g/mol. Its IUPAC name is dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[4-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-(6-hydroxynaphthalen-2-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate.

Molecular Properties

Compound Namedicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[4-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-(6-hydroxynaphthalen-2-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate
PubChem CID159736738
Molecular FormulaC96H119Cs2N9O23S
Molecular Weight2064.92 g/mol
Exact Mass2063.62
IUPAC Namedicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[4-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-(6-hydroxynaphthalen-2-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate
SMILESCCS(=O)(=O)c1ccc(C)cc1.COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc3cc(O)ccc3c2)cc1.COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc3cc(OCCOCCOCCOCCOCCN=[N+]=[N-])ccc3c2)cc1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C48H62N6O11.C38H43N3O7.C9H12O2S.CH2O3.2Cs.H/c1-35-16-17-50-44(29-35)54(47(58)65-48(2,3)4)19-6-7-45(56)51-34-42(55)31-41(33-46(57)59-5)37-10-8-36(9-11-37)38-12-13-40-32-43(15-14-39(40)30-38)64-28-27-63-26-25-62-24-23-61-22-21-60-20-18-52-53-49;1-25-16-17-39-34(19-25)41(37(46)48-38(2,3)4)18-6-7-35(44)40-24-33(43)22-31(23-36(45)47-5)27-10-8-26(9-11-27)28-12-13-30-21-32(42)15-14-29(30)20-28;1-3-12(10,11)9-6-4-8(2)5-7-9;2-1-4-3;;;/h8-17,29-30,32,41H,6-7,18-28,31,33-34H2,1-5H3,(H,51,56);8-17,19-21,31,42H,6-7,18,22-24H2,1-5H3,(H,40,44);4-7H,3H2,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1/t41-;31-;;;;;/m00...../s1
InChIKeyMLCHLUJFIKWFOK-NLDPZYCLSA-M
XLogP9.11
TPSA428.44 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds45
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002064.92
LogP ≤ 59.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

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-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[4-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-(6-hydroxynaphthalen-2-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[4-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-(6-hydroxynaphthalen-2-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate?
The IUPAC name of dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[4-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-(6-hydroxynaphthalen-2-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate (CID 159736738) is dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[4-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-(6-hydroxynaphthalen-2-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate.
What is the SMILES notation for dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[4-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-(6-hydroxynaphthalen-2-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate?
The canonical SMILES for dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[4-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-(6-hydroxynaphthalen-2-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate is CCS(=O)(=O)c1ccc(C)cc1.COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc3cc(O)ccc3c2)cc1.COC(=O)C[C@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc3cc(OCCOCCOCCOCCOCCN=[N+]=[N-])ccc3c2)cc1.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[4-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-(6-hydroxynaphthalen-2-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate?
The InChIKey is MLCHLUJFIKWFOK-NLDPZYCLSA-M. The full InChI is InChI=1S/C48H62N6O11.C38H43N3O7.C9H12O2S.CH2O3.2Cs.H/c1-35-16-17-50-44(29-35)54(47(58)65-48(2,3)4)19-6-7-45(56)51-34-42(55)31-41(33-46(57)59-5)37-10-8-36(9-11-37)38-12-13-40-32-43(15-14-39(40)30-38)64-28-27-63-26-25-62-24-23-61-22-21-60-20-18-52-53-49;1-25-16-17-39-34(19-25)41(37(46)48-38(2,3)4)18-6-7-35(44)40-24-33(43)22-31(23-36(45)47-5)27-10-8-26(9-11-27)28-12-13-30-21-32(42)15-14-29(30)20-28;1-3-12(10,11)9-6-4-8(2)5-7-9;2-1-4-3;;;/h8-17,29-30,32,41H,6-7,18-28,31,33-34H2,1-5H3,(H,51,56);8-17,19-21,31,42H,6-7,18,22-24H2,1-5H3,(H,40,44);4-7H,3H2,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1/t41-;31-;;;;;/m00...../s1.
What are the key properties of dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[4-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-(6-hydroxynaphthalen-2-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate?
dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[4-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-(6-hydroxynaphthalen-2-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate has a molecular weight of 2064.92 g/mol, XLogP of 9.11, 45 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S)-3-[4-[6-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-2-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3S)-3-[4-(6-hydroxynaphthalen-2-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;oxido formate is sourced from PubChem (CID 159736738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).