lithium;8-O-tert-butyl 3-O-ethyl 2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;8-O-tert-butyl 3-O-ethyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate;dichloromethane;2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydroxide

C148H220Cl2LiN19O37 — CID 159685774

IUPAClithium;8-O-tert-butyl 3-O-ethyl 2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;8-O-tert-butyl 3-O-ethyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate;dichloromethane;2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydroxide
SMILESCCOC(=O)C1CC2(CCN(C(=O)OC(C)(C)C)CC2)CN1.CCOC(=O)C1CC2(CCN(C(=O)OC(C)(C)C)CC2)CN1C(=O)[C@@H](NC(=O)OC)C(C)C.COC(=O)C[C@H](C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)CC1C(=O)NCC(=O)c1ccc(-c2ccc(C3=CN=C([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)C3)cc2)cc1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)CC1C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C(=O)CN)cc3)cc2)C1)C(C)C.ClCCl.[Li+].[OH-]
InChIInChI=1S/C50H67N7O10.C29H34N4O4.C23H39N3O7.C21H35N3O7.C16H28N2O4.C8H14O4.CH2Cl2.Li.H2O/c1-30(2)41(53-46(62)65-8)44(60)56-22-10-11-38(56)37-25-36(27-51-37)34-14-12-32(13-15-34)33-16-18-35(19-17-33)40(58)28-52-43(59)39-26-50(20-23-55(24-21-50)48(64)67-49(5,6)7)29-57(39)45(61)42(31(3)4)54-47(63)66-9;1-18(2)27(32-29(36)37-3)28(35)33-14-4-5-25(33)24-15-23(17-31-24)21-8-6-19(7-9-21)20-10-12-22(13-11-20)26(34)16-30;1-8-32-19(28)16-13-23(9-11-25(12-10-23)21(30)33-22(4,5)6)14-26(16)18(27)17(15(2)3)24-20(29)31-7;1-13(2)15(22-18(28)30-6)16(25)24-12-21(11-14(24)17(26)27)7-9-23(10-8-21)19(29)31-20(3,4)5;1-5-21-13(19)12-10-16(11-17-12)6-8-18(9-7-16)14(20)22-15(2,3)4;1-5(2)6(8(10)11)4-7(9)12-3;2-1-3;;/h12-19,27,30-31,38-39,41-42H,10-11,20-26,28-29H2,1-9H3,(H,52,59)(H,53,62)(H,54,63);6-13,17-18,25,27H,4-5,14-16,30H2,1-3H3,(H,32,36);15-17H,8-14H2,1-7H3,(H,24,29);13-15H,7-12H2,1-6H3,(H,22,28)(H,26,27);12,17H,5-11H2,1-4H3;5-6H,4H2,1-3H3,(H,10,11);1H2;;1H2/q;;;;;;;+1;/p-1/t38-,39?,41-,42-;25-,27-;16?,17-;14?,15-;;6-;;;/m0000.0.../s1
InChIKeyMVTSZLSCSJQQDJ-FNVPSYTJSA-M
MW2935.33 g/mol
LogP15.96
Rot. Bonds36

About lithium;8-O-tert-butyl 3-O-ethyl 2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;8-O-tert-butyl 3-O-ethyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate;dichloromethane;2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydroxide

lithium;8-O-tert-butyl 3-O-ethyl 2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;8-O-tert-butyl 3-O-ethyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate;dichloromethane;2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydroxide (PubChem CID 159685774) has the molecular formula C148H220Cl2LiN19O37 and a molecular weight of 2935.33 g/mol. Its IUPAC name is lithium;8-O-tert-butyl 3-O-ethyl 2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;8-O-tert-butyl 3-O-ethyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate;dichloromethane;2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydroxide.

Molecular Properties

Compound Namelithium;8-O-tert-butyl 3-O-ethyl 2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;8-O-tert-butyl 3-O-ethyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate;dichloromethane;2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydroxide
PubChem CID159685774
Molecular FormulaC148H220Cl2LiN19O37
Molecular Weight2935.33 g/mol
Exact Mass2932.55
IUPAC Namelithium;8-O-tert-butyl 3-O-ethyl 2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;8-O-tert-butyl 3-O-ethyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate;dichloromethane;2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydroxide
SMILESCCOC(=O)C1CC2(CCN(C(=O)OC(C)(C)C)CC2)CN1.CCOC(=O)C1CC2(CCN(C(=O)OC(C)(C)C)CC2)CN1C(=O)[C@@H](NC(=O)OC)C(C)C.COC(=O)C[C@H](C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)CC1C(=O)NCC(=O)c1ccc(-c2ccc(C3=CN=C([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)C3)cc2)cc1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)CC1C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C(=O)CN)cc3)cc2)C1)C(C)C.ClCCl.[Li+].[OH-]
InChIInChI=1S/C50H67N7O10.C29H34N4O4.C23H39N3O7.C21H35N3O7.C16H28N2O4.C8H14O4.CH2Cl2.Li.H2O/c1-30(2)41(53-46(62)65-8)44(60)56-22-10-11-38(56)37-25-36(27-51-37)34-14-12-32(13-15-34)33-16-18-35(19-17-33)40(58)28-52-43(59)39-26-50(20-23-55(24-21-50)48(64)67-49(5,6)7)29-57(39)45(61)42(31(3)4)54-47(63)66-9;1-18(2)27(32-29(36)37-3)28(35)33-14-4-5-25(33)24-15-23(17-31-24)21-8-6-19(7-9-21)20-10-12-22(13-11-20)26(34)16-30;1-8-32-19(28)16-13-23(9-11-25(12-10-23)21(30)33-22(4,5)6)14-26(16)18(27)17(15(2)3)24-20(29)31-7;1-13(2)15(22-18(28)30-6)16(25)24-12-21(11-14(24)17(26)27)7-9-23(10-8-21)19(29)31-20(3,4)5;1-5-21-13(19)12-10-16(11-17-12)6-8-18(9-7-16)14(20)22-15(2,3)4;1-5(2)6(8(10)11)4-7(9)12-3;2-1-3;;/h12-19,27,30-31,38-39,41-42H,10-11,20-26,28-29H2,1-9H3,(H,52,59)(H,53,62)(H,54,63);6-13,17-18,25,27H,4-5,14-16,30H2,1-3H3,(H,32,36);15-17H,8-14H2,1-7H3,(H,24,29);13-15H,7-12H2,1-6H3,(H,22,28)(H,26,27);12,17H,5-11H2,1-4H3;5-6H,4H2,1-3H3,(H,10,11);1H2;;1H2/q;;;;;;;+1;/p-1/t38-,39?,41-,42-;25-,27-;16?,17-;14?,15-;;6-;;;/m0000.0.../s1
InChIKeyMVTSZLSCSJQQDJ-FNVPSYTJSA-M
XLogP15.96
TPSA720.87 Ų
H-Bond Donors10
H-Bond Acceptors39
Rotatable Bonds36
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002935.33
LogP ≤ 515.96
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze lithium;8-O-tert-butyl 3-O-ethyl 2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;8-O-tert-butyl 3-O-ethyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate;dichloromethane;2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

lithium;acetyl chloride;1-acetyl-8-oxa-1-azaspiro[4.5]decane-2-carboxylic acid;bis(dichloromethane);ethyl 1-acetyl-8-oxa-1-azaspiro[4.5]decane-2-carboxylate;ethyl 8-oxa-1-azaspiro[4.5]decane-2-carboxylate;methane;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-(1-acetyl-8-oxa-1-azaspiro[4.5]decan-2-yl)-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydroxide
CID 159154881
lithium;acetyl chloride;1-acetyl-8-oxa-1-azaspiro[4.5]decane-2-carboxylic acid;bis(dichloromethane);ethyl 1-acetyl-8-oxa-1-azaspiro[4.5]decane-2-carboxylate;ethyl 8-oxa-1-azaspiro[4.5]decane-2-carboxylate;methane;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-(1-acetyl-8-oxa-1-azaspiro[4.5]decan-2-yl)-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydroxide
CID 161026514
lithium;acetyl chloride;1-acetyl-8-oxa-1-azaspiro[4.5]decane-2-carboxylic acid;bis(dichloromethane);ethyl 1-acetyl-8-oxa-1-azaspiro[4.5]decane-2-carboxylate;ethyl 8-oxa-1-azaspiro[4.5]decane-2-carboxylate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[4-(1-acetyl-8-oxa-1-azaspiro[4.5]decan-2-yl)-4-oxobutanoyl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydroxide
CID 161083940
lithium;2-O-tert-butyl 6-O-ethyl 2,7-diazaspiro[3.4]octane-2,6-dicarboxylate;2-O-tert-butyl 7-O-ethyl 6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,6-diazaspiro[3.4]octane-2,7-dicarboxylate;tert-butyl 6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-7-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,6-diazaspiro[3.4]octane-2-carboxylate;dichloromethane;6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydroxide
CID 161850880

Frequently Asked Questions

What is the IUPAC name of lithium;8-O-tert-butyl 3-O-ethyl 2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;8-O-tert-butyl 3-O-ethyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate;dichloromethane;2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydroxide?
The IUPAC name of lithium;8-O-tert-butyl 3-O-ethyl 2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;8-O-tert-butyl 3-O-ethyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate;dichloromethane;2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydroxide (CID 159685774) is lithium;8-O-tert-butyl 3-O-ethyl 2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;8-O-tert-butyl 3-O-ethyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate;dichloromethane;2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydroxide.
What is the SMILES notation for lithium;8-O-tert-butyl 3-O-ethyl 2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;8-O-tert-butyl 3-O-ethyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate;dichloromethane;2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydroxide?
The canonical SMILES for lithium;8-O-tert-butyl 3-O-ethyl 2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;8-O-tert-butyl 3-O-ethyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate;dichloromethane;2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydroxide is CCOC(=O)C1CC2(CCN(C(=O)OC(C)(C)C)CC2)CN1.CCOC(=O)C1CC2(CCN(C(=O)OC(C)(C)C)CC2)CN1C(=O)[C@@H](NC(=O)OC)C(C)C.COC(=O)C[C@H](C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)CC1C(=O)NCC(=O)c1ccc(-c2ccc(C3=CN=C([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)C3)cc2)cc1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)CC1C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C(=O)CN)cc3)cc2)C1)C(C)C.ClCCl.[Li+].[OH-].
What is the InChIKey of lithium;8-O-tert-butyl 3-O-ethyl 2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;8-O-tert-butyl 3-O-ethyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate;dichloromethane;2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydroxide?
The InChIKey is MVTSZLSCSJQQDJ-FNVPSYTJSA-M. The full InChI is InChI=1S/C50H67N7O10.C29H34N4O4.C23H39N3O7.C21H35N3O7.C16H28N2O4.C8H14O4.CH2Cl2.Li.H2O/c1-30(2)41(53-46(62)65-8)44(60)56-22-10-11-38(56)37-25-36(27-51-37)34-14-12-32(13-15-34)33-16-18-35(19-17-33)40(58)28-52-43(59)39-26-50(20-23-55(24-21-50)48(64)67-49(5,6)7)29-57(39)45(61)42(31(3)4)54-47(63)66-9;1-18(2)27(32-29(36)37-3)28(35)33-14-4-5-25(33)24-15-23(17-31-24)21-8-6-19(7-9-21)20-10-12-22(13-11-20)26(34)16-30;1-8-32-19(28)16-13-23(9-11-25(12-10-23)21(30)33-22(4,5)6)14-26(16)18(27)17(15(2)3)24-20(29)31-7;1-13(2)15(22-18(28)30-6)16(25)24-12-21(11-14(24)17(26)27)7-9-23(10-8-21)19(29)31-20(3,4)5;1-5-21-13(19)12-10-16(11-17-12)6-8-18(9-7-16)14(20)22-15(2,3)4;1-5(2)6(8(10)11)4-7(9)12-3;2-1-3;;/h12-19,27,30-31,38-39,41-42H,10-11,20-26,28-29H2,1-9H3,(H,52,59)(H,53,62)(H,54,63);6-13,17-18,25,27H,4-5,14-16,30H2,1-3H3,(H,32,36);15-17H,8-14H2,1-7H3,(H,24,29);13-15H,7-12H2,1-6H3,(H,22,28)(H,26,27);12,17H,5-11H2,1-4H3;5-6H,4H2,1-3H3,(H,10,11);1H2;;1H2/q;;;;;;;+1;/p-1/t38-,39?,41-,42-;25-,27-;16?,17-;14?,15-;;6-;;;/m0000.0.../s1.
What are the key properties of lithium;8-O-tert-butyl 3-O-ethyl 2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;8-O-tert-butyl 3-O-ethyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate;dichloromethane;2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydroxide?
lithium;8-O-tert-butyl 3-O-ethyl 2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;8-O-tert-butyl 3-O-ethyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate;dichloromethane;2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydroxide has a molecular weight of 2935.33 g/mol, XLogP of 15.96, 36 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;8-O-tert-butyl 3-O-ethyl 2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;8-O-tert-butyl 3-O-ethyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,8-diazaspiro[4.5]decane-3,8-dicarboxylate;tert-butyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-2,8-diazaspiro[4.5]decane-8-carboxylate;dichloromethane;2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydroxide is sourced from PubChem (CID 159685774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).