sodium;(2S)-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-(4-chlorophenyl)-3-pyridinyl]-2-(hydroxymethyl)-N-methyl-4-oxobutanamide;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;hydroxide

C83H80BCl5N9NaO17 — CID 157331638

IUPACsodium;(2S)-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-(4-chlorophenyl)-3-pyridinyl]-2-(hydroxymethyl)-N-methyl-4-oxobutanamide;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;hydroxide
SMILESCOC(=O)c1ccc(-c2ccc(Cl)cc2)nc1.COC(=O)c1ccc(Cl)nc1.C[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CO)CC(=O)c2ccc(-c3ccc(Cl)cc3)nc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)CCC#N)NC1=O.O=C(O)c1ccc(-c2ccc(Cl)cc2)nc1.OB(O)c1ccc(Cl)cc1.[Na+].[OH-]
InChIInChI=1S/C45H49ClN6O8.C13H10ClNO2.C12H8ClNO2.C7H6ClNO2.C6H6BClO2.Na.H2O/c1-27-20-40(56)43(52(2)45(58)32(26-53)24-39(55)31-8-12-36(50-25-31)29-6-10-33(46)11-7-29)30-9-14-42(60-19-17-49)35(23-30)34-21-28(5-13-41(34)59-18-16-48)22-37(51-44(27)57)38(54)4-3-15-47;1-17-13(16)10-4-7-12(15-8-10)9-2-5-11(14)6-3-9;13-10-4-1-8(2-5-10)11-6-3-9(7-14-11)12(15)16;1-11-7(10)5-2-3-6(8)9-4-5;8-6-3-1-5(2-4-6)7(9)10;;/h5-14,21,23,25,27,32,37,43,53H,3-4,16-20,22,24,26,48-49H2,1-2H3,(H,51,57);2-8H,1H3;1-7H,(H,15,16);2-4H,1H3;1-4,9-10H;;1H2/q;;;;;+1;/p-1/t27-,32+,37+,43+;;;;;;/m1....../s1
InChIKeyBFIWNNQYUGEGDL-XVYLOWEPSA-M
MW1686.67 g/mol
LogP9.29
Rot. Bonds22

About sodium;(2S)-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-(4-chlorophenyl)-3-pyridinyl]-2-(hydroxymethyl)-N-methyl-4-oxobutanamide;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;hydroxide

sodium;(2S)-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-(4-chlorophenyl)-3-pyridinyl]-2-(hydroxymethyl)-N-methyl-4-oxobutanamide;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;hydroxide (PubChem CID 157331638) has the molecular formula C83H80BCl5N9NaO17 and a molecular weight of 1686.67 g/mol. Its IUPAC name is sodium;(2S)-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-(4-chlorophenyl)-3-pyridinyl]-2-(hydroxymethyl)-N-methyl-4-oxobutanamide;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;(2S)-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-(4-chlorophenyl)-3-pyridinyl]-2-(hydroxymethyl)-N-methyl-4-oxobutanamide;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;hydroxide
PubChem CID157331638
Molecular FormulaC83H80BCl5N9NaO17
Molecular Weight1686.67 g/mol
Exact Mass1683.41
IUPAC Namesodium;(2S)-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-(4-chlorophenyl)-3-pyridinyl]-2-(hydroxymethyl)-N-methyl-4-oxobutanamide;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;hydroxide
SMILESCOC(=O)c1ccc(-c2ccc(Cl)cc2)nc1.COC(=O)c1ccc(Cl)nc1.C[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CO)CC(=O)c2ccc(-c3ccc(Cl)cc3)nc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)CCC#N)NC1=O.O=C(O)c1ccc(-c2ccc(Cl)cc2)nc1.OB(O)c1ccc(Cl)cc1.[Na+].[OH-]
InChIInChI=1S/C45H49ClN6O8.C13H10ClNO2.C12H8ClNO2.C7H6ClNO2.C6H6BClO2.Na.H2O/c1-27-20-40(56)43(52(2)45(58)32(26-53)24-39(55)31-8-12-36(50-25-31)29-6-10-33(46)11-7-29)30-9-14-42(60-19-17-49)35(23-30)34-21-28(5-13-41(34)59-18-16-48)22-37(51-44(27)57)38(54)4-3-15-47;1-17-13(16)10-4-7-12(15-8-10)9-2-5-11(14)6-3-9;13-10-4-1-8(2-5-10)11-6-3-9(7-14-11)12(15)16;1-11-7(10)5-2-3-6(8)9-4-5;8-6-3-1-5(2-4-6)7(9)10;;/h5-14,21,23,25,27,32,37,43,53H,3-4,16-20,22,24,26,48-49H2,1-2H3,(H,51,57);2-8H,1H3;1-7H,(H,15,16);2-4H,1H3;1-4,9-10H;;1H2/q;;;;;+1;/p-1/t27-,32+,37+,43+;;;;;;/m1....../s1
InChIKeyBFIWNNQYUGEGDL-XVYLOWEPSA-M
XLogP9.29
TPSA427.06 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001686.67
LogP ≤ 59.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze sodium;(2S)-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-(4-chlorophenyl)-3-pyridinyl]-2-(hydroxymethyl)-N-methyl-4-oxobutanamide;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-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-(4-chlorophenyl)-3-pyridinyl]-2-(hydroxymethyl)-N-methyl-4-oxobutanamide;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;hydroxide?
The IUPAC name of sodium;(2S)-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-(4-chlorophenyl)-3-pyridinyl]-2-(hydroxymethyl)-N-methyl-4-oxobutanamide;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;hydroxide (CID 157331638) is sodium;(2S)-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-(4-chlorophenyl)-3-pyridinyl]-2-(hydroxymethyl)-N-methyl-4-oxobutanamide;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;hydroxide.
What is the SMILES notation for sodium;(2S)-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-(4-chlorophenyl)-3-pyridinyl]-2-(hydroxymethyl)-N-methyl-4-oxobutanamide;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;hydroxide?
The canonical SMILES for sodium;(2S)-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-(4-chlorophenyl)-3-pyridinyl]-2-(hydroxymethyl)-N-methyl-4-oxobutanamide;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;hydroxide is COC(=O)c1ccc(-c2ccc(Cl)cc2)nc1.COC(=O)c1ccc(Cl)nc1.C[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CO)CC(=O)c2ccc(-c3ccc(Cl)cc3)nc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)C[C@@H](C(=O)CCC#N)NC1=O.O=C(O)c1ccc(-c2ccc(Cl)cc2)nc1.OB(O)c1ccc(Cl)cc1.[Na+].[OH-].
What is the InChIKey of sodium;(2S)-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-(4-chlorophenyl)-3-pyridinyl]-2-(hydroxymethyl)-N-methyl-4-oxobutanamide;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;hydroxide?
The InChIKey is BFIWNNQYUGEGDL-XVYLOWEPSA-M. The full InChI is InChI=1S/C45H49ClN6O8.C13H10ClNO2.C12H8ClNO2.C7H6ClNO2.C6H6BClO2.Na.H2O/c1-27-20-40(56)43(52(2)45(58)32(26-53)24-39(55)31-8-12-36(50-25-31)29-6-10-33(46)11-7-29)30-9-14-42(60-19-17-49)35(23-30)34-21-28(5-13-41(34)59-18-16-48)22-37(51-44(27)57)38(54)4-3-15-47;1-17-13(16)10-4-7-12(15-8-10)9-2-5-11(14)6-3-9;13-10-4-1-8(2-5-10)11-6-3-9(7-14-11)12(15)16;1-11-7(10)5-2-3-6(8)9-4-5;8-6-3-1-5(2-4-6)7(9)10;;/h5-14,21,23,25,27,32,37,43,53H,3-4,16-20,22,24,26,48-49H2,1-2H3,(H,51,57);2-8H,1H3;1-7H,(H,15,16);2-4H,1H3;1-4,9-10H;;1H2/q;;;;;+1;/p-1/t27-,32+,37+,43+;;;;;;/m1....../s1.
What are the key properties of sodium;(2S)-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-(4-chlorophenyl)-3-pyridinyl]-2-(hydroxymethyl)-N-methyl-4-oxobutanamide;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;hydroxide?
sodium;(2S)-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-(4-chlorophenyl)-3-pyridinyl]-2-(hydroxymethyl)-N-methyl-4-oxobutanamide;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;hydroxide has a molecular weight of 1686.67 g/mol, XLogP of 9.29, 22 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-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-(4-chlorophenyl)-3-pyridinyl]-2-(hydroxymethyl)-N-methyl-4-oxobutanamide;(4-chlorophenyl)boronic acid;6-(4-chlorophenyl)pyridine-3-carboxylic acid;methyl 6-(4-chlorophenyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;hydroxide is sourced from PubChem (CID 157331638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).