dicesium;cis-ethyl (1R,2S)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;[(3S)-4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium;ethyl (7R,8S)-8-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decane-7-carboxylate;hydride;methane;oxido formate;sulfane;iodide

C73H119Cs2IN6O23S7 — CID 159780572

IUPACdicesium;cis-ethyl (1R,2S)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;[(3S)-4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium;ethyl (7R,8S)-8-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decane-7-carboxylate;hydride;methane;oxido formate;sulfane;iodide
SMILESC.C.C.CCOC(=O)[C@@H]1CC(=O)CC[C@@H]1N1CC[C@H](NC(=O)OCc2ccccc2)C1=O.CCOC(=O)[C@@H]1CC2(CC[C@@H]1N1CC[C@H](NC(=O)OCc3ccccc3)C1=O)OCCO2.CCOC(=O)[C@@H]1CC2(CC[C@@H]1NC(=O)[C@H](CC[S+](C)C)NC(=O)OCc1ccccc1)OCCO2.O=CO[O-].S.S.S.S.S.S.[Cs+].[Cs+].[H-].[I-]
InChIInChI=1S/C25H36N2O7S.C23H30N2O7.C21H26N2O6.CH2O3.3CH4.2Cs.HI.6H2S.H/c1-4-31-23(29)19-16-25(33-13-14-34-25)12-10-20(19)26-22(28)21(11-15-35(2)3)27-24(30)32-17-18-8-6-5-7-9-18;1-2-29-21(27)17-14-23(31-12-13-32-23)10-8-19(17)25-11-9-18(20(25)26)24-22(28)30-15-16-6-4-3-5-7-16;1-2-28-20(26)16-12-15(24)8-9-18(16)23-11-10-17(19(23)25)22-21(27)29-13-14-6-4-3-5-7-14;2-1-4-3;;;;;;;;;;;;;/h5-9,19-21H,4,10-17H2,1-3H3,(H-,26,27,28,30);3-7,17-19H,2,8-15H2,1H3,(H,24,28);3-7,16-18H,2,8-13H2,1H3,(H,22,27);1,3H;3*1H4;;;1H;6*1H2;/q;;;;;;;2*+1;;;;;;;;-1/p-1/t19-,20+,21+;17-,18+,19+;16-,17+,18+;;;;;;;;;;;;;;/m111............../s1
InChIKeyYDYLMPGTDXAYFS-ZTHFJEBFSA-M
MW2065.96 g/mol
LogP-1.91
Rot. Bonds23

About dicesium;cis-ethyl (1R,2S)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;[(3S)-4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium;ethyl (7R,8S)-8-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decane-7-carboxylate;hydride;methane;oxido formate;sulfane;iodide

dicesium;cis-ethyl (1R,2S)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;[(3S)-4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium;ethyl (7R,8S)-8-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decane-7-carboxylate;hydride;methane;oxido formate;sulfane;iodide (PubChem CID 159780572) has the molecular formula C73H119Cs2IN6O23S7 and a molecular weight of 2065.96 g/mol. Its IUPAC name is dicesium;cis-ethyl (1R,2S)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;[(3S)-4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium;ethyl (7R,8S)-8-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decane-7-carboxylate;hydride;methane;oxido formate;sulfane;iodide.

Molecular Properties

Compound Namedicesium;cis-ethyl (1R,2S)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;[(3S)-4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium;ethyl (7R,8S)-8-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decane-7-carboxylate;hydride;methane;oxido formate;sulfane;iodide
PubChem CID159780572
Molecular FormulaC73H119Cs2IN6O23S7
Molecular Weight2065.96 g/mol
Exact Mass2064.35
IUPAC Namedicesium;cis-ethyl (1R,2S)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;[(3S)-4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium;ethyl (7R,8S)-8-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decane-7-carboxylate;hydride;methane;oxido formate;sulfane;iodide
SMILESC.C.C.CCOC(=O)[C@@H]1CC(=O)CC[C@@H]1N1CC[C@H](NC(=O)OCc2ccccc2)C1=O.CCOC(=O)[C@@H]1CC2(CC[C@@H]1N1CC[C@H](NC(=O)OCc3ccccc3)C1=O)OCCO2.CCOC(=O)[C@@H]1CC2(CC[C@@H]1NC(=O)[C@H](CC[S+](C)C)NC(=O)OCc1ccccc1)OCCO2.O=CO[O-].S.S.S.S.S.S.[Cs+].[Cs+].[H-].[I-]
InChIInChI=1S/C25H36N2O7S.C23H30N2O7.C21H26N2O6.CH2O3.3CH4.2Cs.HI.6H2S.H/c1-4-31-23(29)19-16-25(33-13-14-34-25)12-10-20(19)26-22(28)21(11-15-35(2)3)27-24(30)32-17-18-8-6-5-7-9-18;1-2-29-21(27)17-14-23(31-12-13-32-23)10-8-19(17)25-11-9-18(20(25)26)24-22(28)30-15-16-6-4-3-5-7-16;1-2-28-20(26)16-12-15(24)8-9-18(16)23-11-10-17(19(23)25)22-21(27)29-13-14-6-4-3-5-7-14;2-1-4-3;;;;;;;;;;;;;/h5-9,19-21H,4,10-17H2,1-3H3,(H-,26,27,28,30);3-7,17-19H,2,8-15H2,1H3,(H,24,28);3-7,16-18H,2,8-13H2,1H3,(H,22,27);1,3H;3*1H4;;;1H;6*1H2;/q;;;;;;;2*+1;;;;;;;;-1/p-1/t19-,20+,21+;17-,18+,19+;16-,17+,18+;;;;;;;;;;;;;;/m111............../s1
InChIKeyYDYLMPGTDXAYFS-ZTHFJEBFSA-M
XLogP-1.91
TPSA366.96 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002065.96
LogP ≤ 5-1.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dicesium;cis-ethyl (1R,2S)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;[(3S)-4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium;ethyl (7R,8S)-8-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decane-7-carboxylate;hydride;methane;oxido formate;sulfane;iodide with MolForge

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Related Compounds

[4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium
CID 87300783
benzyl N-[(3S)-1-[(7S,8S)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 90834973
benzyl N-[(3S)-1-[(7R)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 59315591
ethyl (1R)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;N-methylpropan-2-amine;trans-ethyl (1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 91104406
cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 58259539
benzyl N-[(7R,8S)-7-(methylamino)-1,4-dioxaspiro[4.5]decan-8-yl]carbamate
CID 58208830
benzyl N-[(7R,8S)-8-amino-1,4-dioxaspiro[4.5]decan-7-yl]carbamate
CID 141094427
ethyl (4R,5R)-5-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate
CID 132849502
dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide
CID 86690186
benzyl (4S)-5-[[(1S,2S)-2-methylcyclohexyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 126005486
ethyl 3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 69204218
benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate
CID 86596869

Frequently Asked Questions

What is the IUPAC name of dicesium;cis-ethyl (1R,2S)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;[(3S)-4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium;ethyl (7R,8S)-8-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decane-7-carboxylate;hydride;methane;oxido formate;sulfane;iodide?
The IUPAC name of dicesium;cis-ethyl (1R,2S)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;[(3S)-4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium;ethyl (7R,8S)-8-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decane-7-carboxylate;hydride;methane;oxido formate;sulfane;iodide (CID 159780572) is dicesium;cis-ethyl (1R,2S)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;[(3S)-4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium;ethyl (7R,8S)-8-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decane-7-carboxylate;hydride;methane;oxido formate;sulfane;iodide.
What is the SMILES notation for dicesium;cis-ethyl (1R,2S)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;[(3S)-4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium;ethyl (7R,8S)-8-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decane-7-carboxylate;hydride;methane;oxido formate;sulfane;iodide?
The canonical SMILES for dicesium;cis-ethyl (1R,2S)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;[(3S)-4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium;ethyl (7R,8S)-8-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decane-7-carboxylate;hydride;methane;oxido formate;sulfane;iodide is C.C.C.CCOC(=O)[C@@H]1CC(=O)CC[C@@H]1N1CC[C@H](NC(=O)OCc2ccccc2)C1=O.CCOC(=O)[C@@H]1CC2(CC[C@@H]1N1CC[C@H](NC(=O)OCc3ccccc3)C1=O)OCCO2.CCOC(=O)[C@@H]1CC2(CC[C@@H]1NC(=O)[C@H](CC[S+](C)C)NC(=O)OCc1ccccc1)OCCO2.O=CO[O-].S.S.S.S.S.S.[Cs+].[Cs+].[H-].[I-].
What is the InChIKey of dicesium;cis-ethyl (1R,2S)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;[(3S)-4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium;ethyl (7R,8S)-8-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decane-7-carboxylate;hydride;methane;oxido formate;sulfane;iodide?
The InChIKey is YDYLMPGTDXAYFS-ZTHFJEBFSA-M. The full InChI is InChI=1S/C25H36N2O7S.C23H30N2O7.C21H26N2O6.CH2O3.3CH4.2Cs.HI.6H2S.H/c1-4-31-23(29)19-16-25(33-13-14-34-25)12-10-20(19)26-22(28)21(11-15-35(2)3)27-24(30)32-17-18-8-6-5-7-9-18;1-2-29-21(27)17-14-23(31-12-13-32-23)10-8-19(17)25-11-9-18(20(25)26)24-22(28)30-15-16-6-4-3-5-7-16;1-2-28-20(26)16-12-15(24)8-9-18(16)23-11-10-17(19(23)25)22-21(27)29-13-14-6-4-3-5-7-14;2-1-4-3;;;;;;;;;;;;;/h5-9,19-21H,4,10-17H2,1-3H3,(H-,26,27,28,30);3-7,17-19H,2,8-15H2,1H3,(H,24,28);3-7,16-18H,2,8-13H2,1H3,(H,22,27);1,3H;3*1H4;;;1H;6*1H2;/q;;;;;;;2*+1;;;;;;;;-1/p-1/t19-,20+,21+;17-,18+,19+;16-,17+,18+;;;;;;;;;;;;;;/m111............../s1.
What are the key properties of dicesium;cis-ethyl (1R,2S)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;[(3S)-4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium;ethyl (7R,8S)-8-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decane-7-carboxylate;hydride;methane;oxido formate;sulfane;iodide?
dicesium;cis-ethyl (1R,2S)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;[(3S)-4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium;ethyl (7R,8S)-8-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decane-7-carboxylate;hydride;methane;oxido formate;sulfane;iodide has a molecular weight of 2065.96 g/mol, XLogP of -1.91, 23 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;cis-ethyl (1R,2S)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;[(3S)-4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium;ethyl (7R,8S)-8-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decane-7-carboxylate;hydride;methane;oxido formate;sulfane;iodide is sourced from PubChem (CID 159780572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).