(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[6-(5-butyl-2-pyridinyl)-2,4-dimethyl-3-pyridinyl]-N-methyl-4-oxobutanamide;butylboronic acid;6-(5-butyl-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylic acid;ethyl 6-chloro-2,4-dimethylpyridine-3-carboxylate;ethyl 6-(5-chloro-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylate;methane;palladium;tributyl-(5-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane)

C188H220BCl3N14O15P4PdSn — CID 158284849

About (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[6-(5-butyl-2-pyridinyl)-2,4-dimethyl-3-pyridinyl]-N-methyl-4-oxobutanamide;butylboronic acid;6-(5-butyl-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylic acid;ethyl 6-chloro-2,4-dimethylpyridine-3-carboxylate;ethyl 6-(5-chloro-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylate;methane;palladium;tributyl-(5-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane)

(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[6-(5-butyl-2-pyridinyl)-2,4-dimethyl-3-pyridinyl]-N-methyl-4-oxobutanamide;butylboronic acid;6-(5-butyl-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylic acid;ethyl 6-chloro-2,4-dimethylpyridine-3-carboxylate;ethyl 6-(5-chloro-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylate;methane;palladium;tributyl-(5-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane) (PubChem CID 158284849) has the molecular formula C188H220BCl3N14O15P4PdSn and a molecular weight of 3382.11 g/mol. Its IUPAC name is (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[6-(5-butyl-2-pyridinyl)-2,4-dimethyl-3-pyridinyl]-N-methyl-4-oxobutanamide;butylboronic acid;6-(5-butyl-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylic acid;ethyl 6-chloro-2,4-dimethylpyridine-3-carboxylate;ethyl 6-(5-chloro-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylate;methane;palladium;tributyl-(5-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[6-(5-butyl-2-pyridinyl)-2,4-dimethyl-3-pyridinyl]-N-methyl-4-oxobutanamide;butylboronic acid;6-(5-butyl-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylic acid;ethyl 6-chloro-2,4-dimethylpyridine-3-carboxylate;ethyl 6-(5-chloro-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylate;methane;palladium;tributyl-(5-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane)
• PubChem CID: 158284849
• Molecular Formula: C188H220BCl3N14O15P4PdSn
• Molecular Weight: 3382.11 g/mol
• Exact Mass: 3379.30
• IUPAC Name: (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[6-(5-butyl-2-pyridinyl)-2,4-dimethyl-3-pyridinyl]-N-methyl-4-oxobutanamide;butylboronic acid;6-(5-butyl-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylic acid;ethyl 6-chloro-2,4-dimethylpyridine-3-carboxylate;ethyl 6-(5-chloro-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylate;methane;palladium;tributyl-(5-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane)
• SMILES: C.C.CCCCB(O)O.CCCC[Sn](CCCC)(CCCC)c1ccc(Cl)cn1.CCCCc1ccc(-c2cc(C)c(C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]3C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)n2)nc1.CCCCc1ccc(-c2cc(C)c(C(=O)O)c(C)n2)nc1.CCOC(=O)c1c(C)cc(-c2ccc(Cl)cn2)nc1C.CCOC(=O)c1c(C)cc(Cl)nc1C.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C51H64N8O7.4C18H15P.C17H20N2O2.C15H15ClN2O2.C10H12ClNO2.C5H3ClN.C4H11BO2.3C4H9.2CH4.Pd.Sn/c1-6-7-9-34-11-14-40(56-30-34)41-24-31(2)48(33(4)57-41)44(61)29-37(17-19-53)51(64)59(5)49-36-13-16-47(66-23-21-55)39(28-36)38-26-35(12-15-46(38)65-22-20-54)27-42(43(60)10-8-18-52)58-50(63)32(3)25-45(49)62;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-5-6-13-7-8-14(18-10-13)15-9-11(2)16(17(20)21)12(3)19-15;1-4-20-15(19)14-9(2)7-13(18-10(14)3)12-6-5-11(16)8-17-12;1-4-14-10(13)9-6(2)5-8(11)12-7(9)3;6-5-2-1-3-7-4-5;1-2-3-4-5(6)7;3*1-3-4-2;;;;/h11-16,24,26,28,30,32,37,42,49H,6-10,17,19-23,25,27,29,53-55H2,1-5H3,(H,58,63);4*1-15H;7-10H,4-6H2,1-3H3,(H,20,21);5-8H,4H2,1-3H3;5H,4H2,1-3H3;1-2,4H;6-7H,2-4H2,1H3;3*1,3-4H2,2H3;2*1H4;;/t32-,37-,42+,49+;;;;;;;;;;;;;;;;/m1................/s1
• InChIKey: GKQNWVZXGGQHHN-VJGACTICSA-N
• XLogP: 36.71
• TPSA: 454.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 55
• Heavy Atoms: 227
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3382.11
LogP ≤ 5	36.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[6-(5-butyl-2-pyridinyl)-2,4-dimethyl-3-pyridinyl]-N-methyl-4-oxobutanamide;butylboronic acid;6-(5-butyl-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylic acid;ethyl 6-chloro-2,4-dimethylpyridine-3-carboxylate;ethyl 6-(5-chloro-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylate;methane;palladium;tributyl-(5-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane)?

The IUPAC name of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[6-(5-butyl-2-pyridinyl)-2,4-dimethyl-3-pyridinyl]-N-methyl-4-oxobutanamide;butylboronic acid;6-(5-butyl-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylic acid;ethyl 6-chloro-2,4-dimethylpyridine-3-carboxylate;ethyl 6-(5-chloro-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylate;methane;palladium;tributyl-(5-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane) (CID 158284849) is (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[6-(5-butyl-2-pyridinyl)-2,4-dimethyl-3-pyridinyl]-N-methyl-4-oxobutanamide;butylboronic acid;6-(5-butyl-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylic acid;ethyl 6-chloro-2,4-dimethylpyridine-3-carboxylate;ethyl 6-(5-chloro-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylate;methane;palladium;tributyl-(5-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane).

What is the SMILES notation for (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[6-(5-butyl-2-pyridinyl)-2,4-dimethyl-3-pyridinyl]-N-methyl-4-oxobutanamide;butylboronic acid;6-(5-butyl-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylic acid;ethyl 6-chloro-2,4-dimethylpyridine-3-carboxylate;ethyl 6-(5-chloro-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylate;methane;palladium;tributyl-(5-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane)?

The canonical SMILES for (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[6-(5-butyl-2-pyridinyl)-2,4-dimethyl-3-pyridinyl]-N-methyl-4-oxobutanamide;butylboronic acid;6-(5-butyl-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylic acid;ethyl 6-chloro-2,4-dimethylpyridine-3-carboxylate;ethyl 6-(5-chloro-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylate;methane;palladium;tributyl-(5-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane) is C.C.CCCCB(O)O.CCCC[Sn](CCCC)(CCCC)c1ccc(Cl)cn1.CCCCc1ccc(-c2cc(C)c(C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]3C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)n2)nc1.CCCCc1ccc(-c2cc(C)c(C(=O)O)c(C)n2)nc1.CCOC(=O)c1c(C)cc(-c2ccc(Cl)cn2)nc1C.CCOC(=O)c1c(C)cc(Cl)nc1C.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[6-(5-butyl-2-pyridinyl)-2,4-dimethyl-3-pyridinyl]-N-methyl-4-oxobutanamide;butylboronic acid;6-(5-butyl-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylic acid;ethyl 6-chloro-2,4-dimethylpyridine-3-carboxylate;ethyl 6-(5-chloro-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylate;methane;palladium;tributyl-(5-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane)?

The InChIKey is GKQNWVZXGGQHHN-VJGACTICSA-N. The full InChI is InChI=1S/C51H64N8O7.4C18H15P.C17H20N2O2.C15H15ClN2O2.C10H12ClNO2.C5H3ClN.C4H11BO2.3C4H9.2CH4.Pd.Sn/c1-6-7-9-34-11-14-40(56-30-34)41-24-31(2)48(33(4)57-41)44(61)29-37(17-19-53)51(64)59(5)49-36-13-16-47(66-23-21-55)39(28-36)38-26-35(12-15-46(38)65-22-20-54)27-42(43(60)10-8-18-52)58-50(63)32(3)25-45(49)62;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-5-6-13-7-8-14(18-10-13)15-9-11(2)16(17(20)21)12(3)19-15;1-4-20-15(19)14-9(2)7-13(18-10(14)3)12-6-5-11(16)8-17-12;1-4-14-10(13)9-6(2)5-8(11)12-7(9)3;6-5-2-1-3-7-4-5;1-2-3-4-5(6)7;3*1-3-4-2;;;;/h11-16,24,26,28,30,32,37,42,49H,6-10,17,19-23,25,27,29,53-55H2,1-5H3,(H,58,63);4*1-15H;7-10H,4-6H2,1-3H3,(H,20,21);5-8H,4H2,1-3H3;5H,4H2,1-3H3;1-2,4H;6-7H,2-4H2,1H3;3*1,3-4H2,2H3;2*1H4;;/t32-,37-,42+,49+;;;;;;;;;;;;;;;;/m1................/s1.

What are the key properties of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[6-(5-butyl-2-pyridinyl)-2,4-dimethyl-3-pyridinyl]-N-methyl-4-oxobutanamide;butylboronic acid;6-(5-butyl-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylic acid;ethyl 6-chloro-2,4-dimethylpyridine-3-carboxylate;ethyl 6-(5-chloro-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylate;methane;palladium;tributyl-(5-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane)?

(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[6-(5-butyl-2-pyridinyl)-2,4-dimethyl-3-pyridinyl]-N-methyl-4-oxobutanamide;butylboronic acid;6-(5-butyl-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylic acid;ethyl 6-chloro-2,4-dimethylpyridine-3-carboxylate;ethyl 6-(5-chloro-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylate;methane;palladium;tributyl-(5-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane) has a molecular weight of 3382.11 g/mol, XLogP of 36.71, 55 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-[6-(5-butyl-2-pyridinyl)-2,4-dimethyl-3-pyridinyl]-N-methyl-4-oxobutanamide;butylboronic acid;6-(5-butyl-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylic acid;ethyl 6-chloro-2,4-dimethylpyridine-3-carboxylate;ethyl 6-(5-chloro-2-pyridinyl)-2,4-dimethylpyridine-3-carboxylate;methane;palladium;tributyl-(5-chloro-2-pyridinyl)stannane;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158284849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).