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

C110H131Cs2N9O23S — CID 158574050

IUPACdicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;oxido formate
SMILESCCS(=O)(=O)c1ccc(C)cc1.COC(=O)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(O)c3ccccc23)cc1.COC(=O)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C55H68N6O11.C45H49N3O7.C9H12O2S.CH2O3.2Cs.H/c1-40-23-24-57-51(36-40)61(54(65)72-55(2,3)4)26-11-16-52(63)59-48(37-41-12-7-6-8-13-41)49(62)38-44(39-53(64)66-5)42-17-19-43(20-18-42)45-21-22-50(47-15-10-9-14-46(45)47)71-35-34-70-33-32-69-31-30-68-29-28-67-27-25-58-60-56;1-30-23-24-46-41(26-30)48(44(53)55-45(2,3)4)25-11-16-42(51)47-38(27-31-12-7-6-8-13-31)40(50)28-34(29-43(52)54-5)32-17-19-33(20-18-32)35-21-22-39(49)37-15-10-9-14-36(35)37;1-3-12(10,11)9-6-4-8(2)5-7-9;2-1-4-3;;;/h6-10,12-15,17-24,36,44,48H,11,16,25-35,37-39H2,1-5H3,(H,59,63);6-10,12-15,17-24,26,34,38,49H,11,16,25,27-29H2,1-5H3,(H,47,51);4-7H,3H2,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1/t44-,48-;34-,38-;;;;;/m00...../s1
InChIKeyCYYZENKGGSGFMT-IFYNLOFZSA-M
MW2245.17 g/mol
LogP12.34
Rot. Bonds49

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

dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;oxido formate (PubChem CID 158574050) has the molecular formula C110H131Cs2N9O23S and a molecular weight of 2245.17 g/mol. Its IUPAC name is dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;oxido formate.

Molecular Properties

Compound Namedicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;oxido formate
PubChem CID158574050
Molecular FormulaC110H131Cs2N9O23S
Molecular Weight2245.17 g/mol
Exact Mass2243.72
IUPAC Namedicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;oxido formate
SMILESCCS(=O)(=O)c1ccc(C)cc1.COC(=O)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(O)c3ccccc23)cc1.COC(=O)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C55H68N6O11.C45H49N3O7.C9H12O2S.CH2O3.2Cs.H/c1-40-23-24-57-51(36-40)61(54(65)72-55(2,3)4)26-11-16-52(63)59-48(37-41-12-7-6-8-13-41)49(62)38-44(39-53(64)66-5)42-17-19-43(20-18-42)45-21-22-50(47-15-10-9-14-46(45)47)71-35-34-70-33-32-69-31-30-68-29-28-67-27-25-58-60-56;1-30-23-24-46-41(26-30)48(44(53)55-45(2,3)4)25-11-16-42(51)47-38(27-31-12-7-6-8-13-31)40(50)28-34(29-43(52)54-5)32-17-19-33(20-18-32)35-21-22-39(49)37-15-10-9-14-36(35)37;1-3-12(10,11)9-6-4-8(2)5-7-9;2-1-4-3;;;/h6-10,12-15,17-24,36,44,48H,11,16,25-35,37-39H2,1-5H3,(H,59,63);6-10,12-15,17-24,26,34,38,49H,11,16,25,27-29H2,1-5H3,(H,47,51);4-7H,3H2,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1/t44-,48-;34-,38-;;;;;/m00...../s1
InChIKeyCYYZENKGGSGFMT-IFYNLOFZSA-M
XLogP12.34
TPSA428.44 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds49
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002245.17
LogP ≤ 512.34
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'}

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Frequently Asked Questions

What is the IUPAC name of dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;oxido formate?
The IUPAC name of dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;oxido formate (CID 158574050) is dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;oxido formate.
What is the SMILES notation for dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;oxido formate?
The canonical SMILES for dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;oxido formate is CCS(=O)(=O)c1ccc(C)cc1.COC(=O)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(O)c3ccccc23)cc1.COC(=O)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;oxido formate?
The InChIKey is CYYZENKGGSGFMT-IFYNLOFZSA-M. The full InChI is InChI=1S/C55H68N6O11.C45H49N3O7.C9H12O2S.CH2O3.2Cs.H/c1-40-23-24-57-51(36-40)61(54(65)72-55(2,3)4)26-11-16-52(63)59-48(37-41-12-7-6-8-13-41)49(62)38-44(39-53(64)66-5)42-17-19-43(20-18-42)45-21-22-50(47-15-10-9-14-46(45)47)71-35-34-70-33-32-69-31-30-68-29-28-67-27-25-58-60-56;1-30-23-24-46-41(26-30)48(44(53)55-45(2,3)4)25-11-16-42(51)47-38(27-31-12-7-6-8-13-31)40(50)28-34(29-43(52)54-5)32-17-19-33(20-18-32)35-21-22-39(49)37-15-10-9-14-36(35)37;1-3-12(10,11)9-6-4-8(2)5-7-9;2-1-4-3;;;/h6-10,12-15,17-24,36,44,48H,11,16,25-35,37-39H2,1-5H3,(H,59,63);6-10,12-15,17-24,26,34,38,49H,11,16,25,27-29H2,1-5H3,(H,47,51);4-7H,3H2,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1/t44-,48-;34-,38-;;;;;/m00...../s1.
What are the key properties of dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;oxido formate?
dicesium;1-ethylsulfonyl-4-methylbenzene;hydride;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;oxido formate has a molecular weight of 2245.17 g/mol, XLogP of 12.34, 49 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,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;oxido formate is sourced from PubChem (CID 158574050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).