sodium;(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-[4-(4-chlorophenyl)phenyl]-N-methyl-4-oxobutanamide;4-(4-chlorophenyl)benzoic acid;(4-chlorophenyl)boronic acid;ethyl 4-(4-chlorophenyl)benzoate;ethyl 4-iodobenzoate;hydroxide

C90H91BCl4IN6NaO16 — CID 158815450

About sodium;(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-[4-(4-chlorophenyl)phenyl]-N-methyl-4-oxobutanamide;4-(4-chlorophenyl)benzoic acid;(4-chlorophenyl)boronic acid;ethyl 4-(4-chlorophenyl)benzoate;ethyl 4-iodobenzoate;hydroxide

sodium;(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-[4-(4-chlorophenyl)phenyl]-N-methyl-4-oxobutanamide;4-(4-chlorophenyl)benzoic acid;(4-chlorophenyl)boronic acid;ethyl 4-(4-chlorophenyl)benzoate;ethyl 4-iodobenzoate;hydroxide (PubChem CID 158815450) has the molecular formula C90H91BCl4IN6NaO16 and a molecular weight of 1815.26 g/mol. Its IUPAC name is sodium;(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-[4-(4-chlorophenyl)phenyl]-N-methyl-4-oxobutanamide;4-(4-chlorophenyl)benzoic acid;(4-chlorophenyl)boronic acid;ethyl 4-(4-chlorophenyl)benzoate;ethyl 4-iodobenzoate;hydroxide.

Molecular Properties

• Compound Name: sodium;(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-[4-(4-chlorophenyl)phenyl]-N-methyl-4-oxobutanamide;4-(4-chlorophenyl)benzoic acid;(4-chlorophenyl)boronic acid;ethyl 4-(4-chlorophenyl)benzoate;ethyl 4-iodobenzoate;hydroxide
• PubChem CID: 158815450
• Molecular Formula: C90H91BCl4IN6NaO16
• Molecular Weight: 1815.26 g/mol
• Exact Mass: 1812.43
• IUPAC Name: sodium;(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-[4-(4-chlorophenyl)phenyl]-N-methyl-4-oxobutanamide;4-(4-chlorophenyl)benzoic acid;(4-chlorophenyl)boronic acid;ethyl 4-(4-chlorophenyl)benzoate;ethyl 4-iodobenzoate;hydroxide
• SMILES: CCOC(=O)c1ccc(-c2ccc(Cl)cc2)cc1.CCOC(=O)c1ccc(I)cc1.C[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CCN)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)CCC#N)NC1=O.O=C(O)c1ccc(-c2ccc(Cl)cc2)cc1.OB(O)c1ccc(Cl)cc1.[Na+].[OH-]
• InChI: InChI=1S/C47H53ClN6O7.C15H13ClO2.C13H9ClO2.C9H9IO2.C6H6BClO2.Na.H2O/c1-29-24-42(57)45(54(2)47(59)35(17-19-50)28-41(56)33-8-6-31(7-9-33)32-10-13-36(48)14-11-32)34-12-16-44(61-23-21-52)38(27-34)37-25-30(5-15-43(37)60-22-20-51)26-39(53-46(29)58)40(55)4-3-18-49;1-2-18-15(17)13-5-3-11(4-6-13)12-7-9-14(16)10-8-12;14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16;1-2-12-9(11)7-3-5-8(10)6-4-7;8-6-3-1-5(2-4-6)7(9)10;;/h5-16,25,27,29,35,39,45H,3-4,17,19-24,26,28,50-52H2,1-2H3,(H,53,58);3-10H,2H2,1H3;1-8H,(H,15,16);3-6H,2H2,1H3;1-4,9-10H;;1H2/q;;;;;+1;/p-1/t29-,35-,39+,45+;;;;;;/m1....../s1
• InChIKey: IVFCHMDNNBQAFK-MZTZPUAASA-M
• XLogP: 12.80
• TPSA: 381.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1815.26
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(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-[4-(4-chlorophenyl)phenyl]-N-methyl-4-oxobutanamide;4-(4-chlorophenyl)benzoic acid;(4-chlorophenyl)boronic acid;ethyl 4-(4-chlorophenyl)benzoate;ethyl 4-iodobenzoate;hydroxide?

The IUPAC name of sodium;(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-[4-(4-chlorophenyl)phenyl]-N-methyl-4-oxobutanamide;4-(4-chlorophenyl)benzoic acid;(4-chlorophenyl)boronic acid;ethyl 4-(4-chlorophenyl)benzoate;ethyl 4-iodobenzoate;hydroxide (CID 158815450) is sodium;(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-[4-(4-chlorophenyl)phenyl]-N-methyl-4-oxobutanamide;4-(4-chlorophenyl)benzoic acid;(4-chlorophenyl)boronic acid;ethyl 4-(4-chlorophenyl)benzoate;ethyl 4-iodobenzoate;hydroxide.

What is the SMILES notation for sodium;(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-[4-(4-chlorophenyl)phenyl]-N-methyl-4-oxobutanamide;4-(4-chlorophenyl)benzoic acid;(4-chlorophenyl)boronic acid;ethyl 4-(4-chlorophenyl)benzoate;ethyl 4-iodobenzoate;hydroxide?

The canonical SMILES for sodium;(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-[4-(4-chlorophenyl)phenyl]-N-methyl-4-oxobutanamide;4-(4-chlorophenyl)benzoic acid;(4-chlorophenyl)boronic acid;ethyl 4-(4-chlorophenyl)benzoate;ethyl 4-iodobenzoate;hydroxide is CCOC(=O)c1ccc(-c2ccc(Cl)cc2)cc1.CCOC(=O)c1ccc(I)cc1.C[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CCN)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)CCC#N)NC1=O.O=C(O)c1ccc(-c2ccc(Cl)cc2)cc1.OB(O)c1ccc(Cl)cc1.[Na+].[OH-].

What is the InChIKey of sodium;(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-[4-(4-chlorophenyl)phenyl]-N-methyl-4-oxobutanamide;4-(4-chlorophenyl)benzoic acid;(4-chlorophenyl)boronic acid;ethyl 4-(4-chlorophenyl)benzoate;ethyl 4-iodobenzoate;hydroxide?

The InChIKey is IVFCHMDNNBQAFK-MZTZPUAASA-M. The full InChI is InChI=1S/C47H53ClN6O7.C15H13ClO2.C13H9ClO2.C9H9IO2.C6H6BClO2.Na.H2O/c1-29-24-42(57)45(54(2)47(59)35(17-19-50)28-41(56)33-8-6-31(7-9-33)32-10-13-36(48)14-11-32)34-12-16-44(61-23-21-52)38(27-34)37-25-30(5-15-43(37)60-22-20-51)26-39(53-46(29)58)40(55)4-3-18-49;1-2-18-15(17)13-5-3-11(4-6-13)12-7-9-14(16)10-8-12;14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16;1-2-12-9(11)7-3-5-8(10)6-4-7;8-6-3-1-5(2-4-6)7(9)10;;/h5-16,25,27,29,35,39,45H,3-4,17,19-24,26,28,50-52H2,1-2H3,(H,53,58);3-10H,2H2,1H3;1-8H,(H,15,16);3-6H,2H2,1H3;1-4,9-10H;;1H2/q;;;;;+1;/p-1/t29-,35-,39+,45+;;;;;;/m1....../s1.

What are the key properties of sodium;(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-[4-(4-chlorophenyl)phenyl]-N-methyl-4-oxobutanamide;4-(4-chlorophenyl)benzoic acid;(4-chlorophenyl)boronic acid;ethyl 4-(4-chlorophenyl)benzoate;ethyl 4-iodobenzoate;hydroxide?

sodium;(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-[4-(4-chlorophenyl)phenyl]-N-methyl-4-oxobutanamide;4-(4-chlorophenyl)benzoic acid;(4-chlorophenyl)boronic acid;ethyl 4-(4-chlorophenyl)benzoate;ethyl 4-iodobenzoate;hydroxide has a molecular weight of 1815.26 g/mol, XLogP of 12.80, 25 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(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-[4-(4-chlorophenyl)phenyl]-N-methyl-4-oxobutanamide;4-(4-chlorophenyl)benzoic acid;(4-chlorophenyl)boronic acid;ethyl 4-(4-chlorophenyl)benzoate;ethyl 4-iodobenzoate;hydroxide is sourced from PubChem (CID 158815450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).