potassium;methane;methyl (3R)-3-(4-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate;oxido-oxidooxy-oxophosphanium;(4-phenylmethoxynaphthalen-1-yl)boronic acid;potassiopotassium

C91H104BBrK3N6O20P — CID 158017586

IUPACpotassium;methane;methyl (3R)-3-(4-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate;oxido-oxidooxy-oxophosphanium;(4-phenylmethoxynaphthalen-1-yl)boronic acid;potassiopotassium
SMILESC.COC(=O)C[C@@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCc3ccccc3)c3ccccc23)cc1.COC(=O)C[C@@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(Br)cc1.O=[P+]([O-])O[O-].OB(O)c1ccc(OCc2ccccc2)c2ccccc12.[K+].[K][K]
InChIInChI=1S/C45H49N3O7.C28H36BrN3O6.C17H15BO3.CH4.3K.HO4P/c1-31-23-24-46-41(26-31)48(44(52)55-45(2,3)4)25-11-16-42(50)47-29-36(49)27-35(28-43(51)53-5)33-17-19-34(20-18-33)37-21-22-40(39-15-10-9-14-38(37)39)54-30-32-12-7-6-8-13-32;1-19-12-13-30-24(15-19)32(27(36)38-28(2,3)4)14-6-7-25(34)31-18-23(33)16-21(17-26(35)37-5)20-8-10-22(29)11-9-20;19-18(20)16-10-11-17(15-9-5-4-8-14(15)16)21-12-13-6-2-1-3-7-13;;;;;1-4-5(2)3/h6-10,12-15,17-24,26,35H,11,16,25,27-30H2,1-5H3,(H,47,50);8-13,15,21H,6-7,14,16-18H2,1-5H3,(H,31,34);1-11,19-20H,12H2;1H4;;;;1H/q;;;;;;+1;/p-1/t35-;21-;;;;;;/m11....../s1
InChIKeyFFQVOLMDNMLFFZ-XOWLZNGASA-M
MW1840.84 g/mol
LogP11.10
Rot. Bonds33

About potassium;methane;methyl (3R)-3-(4-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate;oxido-oxidooxy-oxophosphanium;(4-phenylmethoxynaphthalen-1-yl)boronic acid;potassiopotassium

potassium;methane;methyl (3R)-3-(4-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate;oxido-oxidooxy-oxophosphanium;(4-phenylmethoxynaphthalen-1-yl)boronic acid;potassiopotassium (PubChem CID 158017586) has the molecular formula C91H104BBrK3N6O20P and a molecular weight of 1840.84 g/mol. Its IUPAC name is potassium;methane;methyl (3R)-3-(4-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate;oxido-oxidooxy-oxophosphanium;(4-phenylmethoxynaphthalen-1-yl)boronic acid;potassiopotassium.

Molecular Properties

Compound Namepotassium;methane;methyl (3R)-3-(4-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate;oxido-oxidooxy-oxophosphanium;(4-phenylmethoxynaphthalen-1-yl)boronic acid;potassiopotassium
PubChem CID158017586
Molecular FormulaC91H104BBrK3N6O20P
Molecular Weight1840.84 g/mol
Exact Mass1838.52
IUPAC Namepotassium;methane;methyl (3R)-3-(4-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate;oxido-oxidooxy-oxophosphanium;(4-phenylmethoxynaphthalen-1-yl)boronic acid;potassiopotassium
SMILESC.COC(=O)C[C@@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCc3ccccc3)c3ccccc23)cc1.COC(=O)C[C@@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(Br)cc1.O=[P+]([O-])O[O-].OB(O)c1ccc(OCc2ccccc2)c2ccccc12.[K+].[K][K]
InChIInChI=1S/C45H49N3O7.C28H36BrN3O6.C17H15BO3.CH4.3K.HO4P/c1-31-23-24-46-41(26-31)48(44(52)55-45(2,3)4)25-11-16-42(50)47-29-36(49)27-35(28-43(51)53-5)33-17-19-34(20-18-33)37-21-22-40(39-15-10-9-14-38(37)39)54-30-32-12-7-6-8-13-32;1-19-12-13-30-24(15-19)32(27(36)38-28(2,3)4)14-6-7-25(34)31-18-23(33)16-21(17-26(35)37-5)20-8-10-22(29)11-9-20;19-18(20)16-10-11-17(15-9-5-4-8-14(15)16)21-12-13-6-2-1-3-7-13;;;;;1-4-5(2)3/h6-10,12-15,17-24,26,35H,11,16,25,27-30H2,1-5H3,(H,47,50);8-13,15,21H,6-7,14,16-18H2,1-5H3,(H,31,34);1-11,19-20H,12H2;1H4;;;;1H/q;;;;;;+1;/p-1/t35-;21-;;;;;;/m11....../s1
InChIKeyFFQVOLMDNMLFFZ-XOWLZNGASA-M
XLogP11.10
TPSA361.14 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001840.84
LogP ≤ 511.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze potassium;methane;methyl (3R)-3-(4-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate;oxido-oxidooxy-oxophosphanium;(4-phenylmethoxynaphthalen-1-yl)boronic acid;potassiopotassium with MolForge

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Related Compounds

methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate
CID 158017588
methyl (3S)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(7-phenylmethoxy-1-benzothiophen-4-yl)phenyl]hexanoate
CID 159536196
methyl (3S)-3-(3-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate
CID 159966899
methyl (3S)-3-[4-[4-(8-bromooctoxy)naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 142583294
methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 155331073
lithium;(3R)-3-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3R)-3-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide
CID 158252724
methyl (3S,6S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate
CID 161357195
methyl (3S)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-(7-phenylmethoxynaphthalen-1-yl)phenyl]propanoate
CID 142583394
[5-[[(3S)-3-(4-bromophenyl)-3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoyl]oxymethyl]-4-phenylmethoxy-2-(trifluoromethoxy)phenyl]boronic acid
CID 142583378
methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-5-[(2S)-1-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoate
CID 158631791
methyl (3S)-3-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-3-phenylmethoxypropanoyl]amino]propanoate
CID 142583195
CID 160614770
CID 160614770

Frequently Asked Questions

What is the IUPAC name of potassium;methane;methyl (3R)-3-(4-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate;oxido-oxidooxy-oxophosphanium;(4-phenylmethoxynaphthalen-1-yl)boronic acid;potassiopotassium?
The IUPAC name of potassium;methane;methyl (3R)-3-(4-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate;oxido-oxidooxy-oxophosphanium;(4-phenylmethoxynaphthalen-1-yl)boronic acid;potassiopotassium (CID 158017586) is potassium;methane;methyl (3R)-3-(4-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate;oxido-oxidooxy-oxophosphanium;(4-phenylmethoxynaphthalen-1-yl)boronic acid;potassiopotassium.
What is the SMILES notation for potassium;methane;methyl (3R)-3-(4-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate;oxido-oxidooxy-oxophosphanium;(4-phenylmethoxynaphthalen-1-yl)boronic acid;potassiopotassium?
The canonical SMILES for potassium;methane;methyl (3R)-3-(4-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate;oxido-oxidooxy-oxophosphanium;(4-phenylmethoxynaphthalen-1-yl)boronic acid;potassiopotassium is C.COC(=O)C[C@@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCc3ccccc3)c3ccccc23)cc1.COC(=O)C[C@@H](CC(=O)CNC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(Br)cc1.O=[P+]([O-])O[O-].OB(O)c1ccc(OCc2ccccc2)c2ccccc12.[K+].[K][K].
What is the InChIKey of potassium;methane;methyl (3R)-3-(4-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate;oxido-oxidooxy-oxophosphanium;(4-phenylmethoxynaphthalen-1-yl)boronic acid;potassiopotassium?
The InChIKey is FFQVOLMDNMLFFZ-XOWLZNGASA-M. The full InChI is InChI=1S/C45H49N3O7.C28H36BrN3O6.C17H15BO3.CH4.3K.HO4P/c1-31-23-24-46-41(26-31)48(44(52)55-45(2,3)4)25-11-16-42(50)47-29-36(49)27-35(28-43(51)53-5)33-17-19-34(20-18-33)37-21-22-40(39-15-10-9-14-38(37)39)54-30-32-12-7-6-8-13-32;1-19-12-13-30-24(15-19)32(27(36)38-28(2,3)4)14-6-7-25(34)31-18-23(33)16-21(17-26(35)37-5)20-8-10-22(29)11-9-20;19-18(20)16-10-11-17(15-9-5-4-8-14(15)16)21-12-13-6-2-1-3-7-13;;;;;1-4-5(2)3/h6-10,12-15,17-24,26,35H,11,16,25,27-30H2,1-5H3,(H,47,50);8-13,15,21H,6-7,14,16-18H2,1-5H3,(H,31,34);1-11,19-20H,12H2;1H4;;;;1H/q;;;;;;+1;/p-1/t35-;21-;;;;;;/m11....../s1.
What are the key properties of potassium;methane;methyl (3R)-3-(4-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate;oxido-oxidooxy-oxophosphanium;(4-phenylmethoxynaphthalen-1-yl)boronic acid;potassiopotassium?
potassium;methane;methyl (3R)-3-(4-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate;oxido-oxidooxy-oxophosphanium;(4-phenylmethoxynaphthalen-1-yl)boronic acid;potassiopotassium has a molecular weight of 1840.84 g/mol, XLogP of 11.10, 33 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;methane;methyl (3R)-3-(4-bromophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;methyl (3R)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-3-[4-(4-phenylmethoxynaphthalen-1-yl)phenyl]hexanoate;oxido-oxidooxy-oxophosphanium;(4-phenylmethoxynaphthalen-1-yl)boronic acid;potassiopotassium is sourced from PubChem (CID 158017586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).