dipotassium;deuterio(fluoro)methane;hydride;oxido formate;prop-2-enyl 2-[(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-(2-oxo-2-prop-2-enoxyethyl)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;prop-2-enyl 2-[(2S)-1-[5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]pyrrolidine-1-carbonyl]-5-[2-(pyridin-2-yldisulfanyl)ethoxycarbonylamino]phenoxy]pentoxy]-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)ethyl N-[5-hydroxy-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate

C106H133BrFK2N13O31S4 — CID 172951904

About dipotassium;deuterio(fluoro)methane;hydride;oxido formate;prop-2-enyl 2-[(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-(2-oxo-2-prop-2-enoxyethyl)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;prop-2-enyl 2-[(2S)-1-[5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]pyrrolidine-1-carbonyl]-5-[2-(pyridin-2-yldisulfanyl)ethoxycarbonylamino]phenoxy]pentoxy]-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)ethyl N-[5-hydroxy-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate

dipotassium;deuterio(fluoro)methane;hydride;oxido formate;prop-2-enyl 2-[(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-(2-oxo-2-prop-2-enoxyethyl)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;prop-2-enyl 2-[(2S)-1-[5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]pyrrolidine-1-carbonyl]-5-[2-(pyridin-2-yldisulfanyl)ethoxycarbonylamino]phenoxy]pentoxy]-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)ethyl N-[5-hydroxy-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate (PubChem CID 172951904) has the molecular formula C106H133BrFK2N13O31S4 and a molecular weight of 2391.66 g/mol. Its IUPAC name is dipotassium;deuterio(fluoro)methane;hydride;oxido formate;prop-2-enyl 2-[(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-(2-oxo-2-prop-2-enoxyethyl)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;prop-2-enyl 2-[(2S)-1-[5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]pyrrolidine-1-carbonyl]-5-[2-(pyridin-2-yldisulfanyl)ethoxycarbonylamino]phenoxy]pentoxy]-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)ethyl N-[5-hydroxy-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate.

Molecular Properties

• Compound Name: dipotassium;deuterio(fluoro)methane;hydride;oxido formate;prop-2-enyl 2-[(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-(2-oxo-2-prop-2-enoxyethyl)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;prop-2-enyl 2-[(2S)-1-[5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]pyrrolidine-1-carbonyl]-5-[2-(pyridin-2-yldisulfanyl)ethoxycarbonylamino]phenoxy]pentoxy]-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)ethyl N-[5-hydroxy-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate
• PubChem CID: 172951904
• Molecular Formula: C106H133BrFK2N13O31S4
• Molecular Weight: 2391.66 g/mol
• Exact Mass: 2388.66
• IUPAC Name: dipotassium;deuterio(fluoro)methane;hydride;oxido formate;prop-2-enyl 2-[(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-(2-oxo-2-prop-2-enoxyethyl)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;prop-2-enyl 2-[(2S)-1-[5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]pyrrolidine-1-carbonyl]-5-[2-(pyridin-2-yldisulfanyl)ethoxycarbonylamino]phenoxy]pentoxy]-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)ethyl N-[5-hydroxy-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate
• SMILES: C=C1C[C@@H](/C=N/OC)N(C(=O)c2cc(OC)c(O)cc2NC(=O)OCCSSc2ccccn2)C1.C=CCOC(=O)Cc1cc(OCCCCCBr)c(OC)cc1C(=O)N1CC(=C)C[C@H]1C1OCCN1C(=O)OCC=C.C=CCOC(=O)Nc1cc(OCCCCCOc2cc(NC(=O)OCCSSc3ccccn3)c(C(=O)N3CCC[C@H]3/C=N/OC)cc2OC)c(OC)cc1C(=O)N1CC(=C)C[C@H]1C1OCCN1C(=O)OCC=C.O=CO[O-].[2H]CF.[H-].[K+].[K+]
• InChI: InChI=1S/C51H63N7O14S2.C30H39BrN2O8.C23H26N4O6S2.CH3F.CH2O3.2K.H/c1-7-20-70-49(61)54-39-31-44(42(65-5)29-37(39)47(60)58-33-34(3)27-40(58)48-57(19-24-69-48)51(63)72-21-8-2)68-23-13-9-12-22-67-43-30-38(55-50(62)71-25-26-73-74-45-16-10-11-17-52-45)36(28-41(43)64-4)46(59)56-18-14-15-35(56)32-53-66-6;1-5-12-39-27(34)18-22-17-26(38-14-9-7-8-10-31)25(37-4)19-23(22)28(35)33-20-21(3)16-24(33)29-32(11-15-40-29)30(36)41-13-6-2;1-15-10-16(13-25-32-3)27(14-15)22(29)17-11-20(31-2)19(28)12-18(17)26-23(30)33-8-9-34-35-21-6-4-5-7-24-21;1-2;2-1-4-3;;;/h7-8,10-11,16-17,28-32,35,40,48H,1-3,9,12-15,18-27,33H2,4-6H3,(H,54,61)(H,55,62);5-6,17,19,24,29H,1-3,7-16,18,20H2,4H3;4-7,11-13,16,28H,1,8-10,14H2,2-3H3,(H,26,30);1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/b53-32+;;25-13+;;;;;/t35-,40-,48?;24-,29?;16-;;;;;/m000...../s1/i;;;1D
• InChIKey: OIHHDLDEYFIRCT-ZWJYBAGKSA-M
• XLogP: 10.43
• TPSA: 503.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 39
• Rotatable Bonds: 52
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2391.66
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;deuterio(fluoro)methane;hydride;oxido formate;prop-2-enyl 2-[(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-(2-oxo-2-prop-2-enoxyethyl)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;prop-2-enyl 2-[(2S)-1-[5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]pyrrolidine-1-carbonyl]-5-[2-(pyridin-2-yldisulfanyl)ethoxycarbonylamino]phenoxy]pentoxy]-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)ethyl N-[5-hydroxy-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate?

The IUPAC name of dipotassium;deuterio(fluoro)methane;hydride;oxido formate;prop-2-enyl 2-[(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-(2-oxo-2-prop-2-enoxyethyl)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;prop-2-enyl 2-[(2S)-1-[5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]pyrrolidine-1-carbonyl]-5-[2-(pyridin-2-yldisulfanyl)ethoxycarbonylamino]phenoxy]pentoxy]-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)ethyl N-[5-hydroxy-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate (CID 172951904) is dipotassium;deuterio(fluoro)methane;hydride;oxido formate;prop-2-enyl 2-[(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-(2-oxo-2-prop-2-enoxyethyl)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;prop-2-enyl 2-[(2S)-1-[5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]pyrrolidine-1-carbonyl]-5-[2-(pyridin-2-yldisulfanyl)ethoxycarbonylamino]phenoxy]pentoxy]-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)ethyl N-[5-hydroxy-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate.

What is the SMILES notation for dipotassium;deuterio(fluoro)methane;hydride;oxido formate;prop-2-enyl 2-[(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-(2-oxo-2-prop-2-enoxyethyl)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;prop-2-enyl 2-[(2S)-1-[5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]pyrrolidine-1-carbonyl]-5-[2-(pyridin-2-yldisulfanyl)ethoxycarbonylamino]phenoxy]pentoxy]-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)ethyl N-[5-hydroxy-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate?

The canonical SMILES for dipotassium;deuterio(fluoro)methane;hydride;oxido formate;prop-2-enyl 2-[(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-(2-oxo-2-prop-2-enoxyethyl)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;prop-2-enyl 2-[(2S)-1-[5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]pyrrolidine-1-carbonyl]-5-[2-(pyridin-2-yldisulfanyl)ethoxycarbonylamino]phenoxy]pentoxy]-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)ethyl N-[5-hydroxy-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate is C=C1C[C@@H](/C=N/OC)N(C(=O)c2cc(OC)c(O)cc2NC(=O)OCCSSc2ccccn2)C1.C=CCOC(=O)Cc1cc(OCCCCCBr)c(OC)cc1C(=O)N1CC(=C)C[C@H]1C1OCCN1C(=O)OCC=C.C=CCOC(=O)Nc1cc(OCCCCCOc2cc(NC(=O)OCCSSc3ccccn3)c(C(=O)N3CCC[C@H]3/C=N/OC)cc2OC)c(OC)cc1C(=O)N1CC(=C)C[C@H]1C1OCCN1C(=O)OCC=C.O=CO[O-].[2H]CF.[H-].[K+].[K+].

What is the InChIKey of dipotassium;deuterio(fluoro)methane;hydride;oxido formate;prop-2-enyl 2-[(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-(2-oxo-2-prop-2-enoxyethyl)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;prop-2-enyl 2-[(2S)-1-[5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]pyrrolidine-1-carbonyl]-5-[2-(pyridin-2-yldisulfanyl)ethoxycarbonylamino]phenoxy]pentoxy]-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)ethyl N-[5-hydroxy-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate?

The InChIKey is OIHHDLDEYFIRCT-ZWJYBAGKSA-M. The full InChI is InChI=1S/C51H63N7O14S2.C30H39BrN2O8.C23H26N4O6S2.CH3F.CH2O3.2K.H/c1-7-20-70-49(61)54-39-31-44(42(65-5)29-37(39)47(60)58-33-34(3)27-40(58)48-57(19-24-69-48)51(63)72-21-8-2)68-23-13-9-12-22-67-43-30-38(55-50(62)71-25-26-73-74-45-16-10-11-17-52-45)36(28-41(43)64-4)46(59)56-18-14-15-35(56)32-53-66-6;1-5-12-39-27(34)18-22-17-26(38-14-9-7-8-10-31)25(37-4)19-23(22)28(35)33-20-21(3)16-24(33)29-32(11-15-40-29)30(36)41-13-6-2;1-15-10-16(13-25-32-3)27(14-15)22(29)17-11-20(31-2)19(28)12-18(17)26-23(30)33-8-9-34-35-21-6-4-5-7-24-21;1-2;2-1-4-3;;;/h7-8,10-11,16-17,28-32,35,40,48H,1-3,9,12-15,18-27,33H2,4-6H3,(H,54,61)(H,55,62);5-6,17,19,24,29H,1-3,7-16,18,20H2,4H3;4-7,11-13,16,28H,1,8-10,14H2,2-3H3,(H,26,30);1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/b53-32+;;25-13+;;;;;/t35-,40-,48?;24-,29?;16-;;;;;/m000...../s1/i;;;1D;;;;.

What are the key properties of dipotassium;deuterio(fluoro)methane;hydride;oxido formate;prop-2-enyl 2-[(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-(2-oxo-2-prop-2-enoxyethyl)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;prop-2-enyl 2-[(2S)-1-[5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]pyrrolidine-1-carbonyl]-5-[2-(pyridin-2-yldisulfanyl)ethoxycarbonylamino]phenoxy]pentoxy]-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)ethyl N-[5-hydroxy-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate?

dipotassium;deuterio(fluoro)methane;hydride;oxido formate;prop-2-enyl 2-[(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-(2-oxo-2-prop-2-enoxyethyl)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;prop-2-enyl 2-[(2S)-1-[5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]pyrrolidine-1-carbonyl]-5-[2-(pyridin-2-yldisulfanyl)ethoxycarbonylamino]phenoxy]pentoxy]-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)ethyl N-[5-hydroxy-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate has a molecular weight of 2391.66 g/mol, XLogP of 10.43, 52 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;deuterio(fluoro)methane;hydride;oxido formate;prop-2-enyl 2-[(2S)-1-[4-(5-bromopentoxy)-5-methoxy-2-(2-oxo-2-prop-2-enoxyethyl)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;prop-2-enyl 2-[(2S)-1-[5-methoxy-4-[5-[2-methoxy-4-[(2S)-2-[(E)-methoxyiminomethyl]pyrrolidine-1-carbonyl]-5-[2-(pyridin-2-yldisulfanyl)ethoxycarbonylamino]phenoxy]pentoxy]-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate;2-(pyridin-2-yldisulfanyl)ethyl N-[5-hydroxy-4-methoxy-2-[(2S)-2-[(E)-methoxyiminomethyl]-4-methylidenepyrrolidine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 172951904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).