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

C111H157Cl5LiN11O24 — CID 159154881

About 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

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 (PubChem CID 159154881) has the molecular formula C111H157Cl5LiN11O24 and a molecular weight of 2213.74 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159154881
• Molecular Formula: C111H157Cl5LiN11O24
• Molecular Weight: 2213.74 g/mol
• Exact Mass: 2210.00
• IUPAC Name: 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
• SMILES: C.C.CC(=O)Cl.CC(=O)N1C(C(=O)O)CCC12CCOCC2.CCOC(=O)C1CCC2(CCOCC2)N1.CCOC(=O)C1CCC2(CCOCC2)N1C(C)=O.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C(=O)CCC(=O)C4CCC5(CCOCC5)N4C(C)=O)cc3)cc2)C1)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.ClCCl.[Li+].[OH-]
• InChI: InChI=1S/C41H50N4O7.C29H34N4O4.C13H21NO4.C11H17NO4.C11H19NO3.C2H3ClO.2CH2Cl2.2CH4.Li.H2O/c1-26(2)38(43-40(50)51-4)39(49)44-21-5-6-34(44)33-24-32(25-42-33)30-9-7-28(8-10-30)29-11-13-31(14-12-29)36(47)15-16-37(48)35-17-18-41(45(35)27(3)46)19-22-52-23-20-41;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;1-3-18-12(16)11-4-5-13(14(11)10(2)15)6-8-17-9-7-13;1-8(13)12-9(10(14)15)2-3-11(12)4-6-16-7-5-11;1-2-15-10(13)9-3-4-11(12-9)5-7-14-8-6-11;1-2(3)4;2*2-1-3;;;;/h7-14,25-26,34-35,38H,5-6,15-24H2,1-4H3,(H,43,50);6-13,17-18,25,27H,4-5,14-16,30H2,1-3H3,(H,32,36);11H,3-9H2,1-2H3;9H,2-7H2,1H3,(H,14,15);9,12H,2-8H2,1H3;1H3;2*1H2;2*1H4;;1H2/q;;;;;;;;;;+1;/p-1/t34-,35?,38-;25-,27-;;;;;;;;;;/m00........../s1
• InChIKey: KJTMEKJPTYVWAJ-WZHPFQRTSA-M
• XLogP: 14.36
• TPSA: 466.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2213.74
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C.CC(=O)Cl.CC(=O)N1C(C(=O)O)CCC12CCOCC2.CCOC(=O)C1CCC2(CCOCC2)N1.CCOC(=O)C1CCC2(CCOCC2)N1C(C)=O.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C(=O)CCC(=O)C4CCC5(CCOCC5)N4C(C)=O)cc3)cc2)C1)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.ClCCl.[Li+].[OH-].

What is the InChIKey of 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?

The InChIKey is KJTMEKJPTYVWAJ-WZHPFQRTSA-M. The full InChI is InChI=1S/C41H50N4O7.C29H34N4O4.C13H21NO4.C11H17NO4.C11H19NO3.C2H3ClO.2CH2Cl2.2CH4.Li.H2O/c1-26(2)38(43-40(50)51-4)39(49)44-21-5-6-34(44)33-24-32(25-42-33)30-9-7-28(8-10-30)29-11-13-31(14-12-29)36(47)15-16-37(48)35-17-18-41(45(35)27(3)46)19-22-52-23-20-41;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;1-3-18-12(16)11-4-5-13(14(11)10(2)15)6-8-17-9-7-13;1-8(13)12-9(10(14)15)2-3-11(12)4-6-16-7-5-11;1-2-15-10(13)9-3-4-11(12-9)5-7-14-8-6-11;1-2(3)4;2*2-1-3;;;;/h7-14,25-26,34-35,38H,5-6,15-24H2,1-4H3,(H,43,50);6-13,17-18,25,27H,4-5,14-16,30H2,1-3H3,(H,32,36);11H,3-9H2,1-2H3;9H,2-7H2,1H3,(H,14,15);9,12H,2-8H2,1H3;1H3;2*1H2;2*1H4;;1H2/q;;;;;;;;;;+1;/p-1/t34-,35?,38-;25-,27-;;;;;;;;;;/m00........../s1.

What are the key properties of 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?

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 has a molecular weight of 2213.74 g/mol, XLogP of 14.36, 24 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159154881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).