dilithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 4-[2-[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]-2-pyridinyl]-2-oxoethyl]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide

C98H125BLi2N27O19PS4 — CID 158360946

About dilithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 4-[2-[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]-2-pyridinyl]-2-oxoethyl]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide

dilithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 4-[2-[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]-2-pyridinyl]-2-oxoethyl]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide (PubChem CID 158360946) has the molecular formula C98H125BLi2N27O19PS4 and a molecular weight of 2169.18 g/mol. Its IUPAC name is dilithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 4-[2-[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]-2-pyridinyl]-2-oxoethyl]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide.

Molecular Properties

• Compound Name: dilithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 4-[2-[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]-2-pyridinyl]-2-oxoethyl]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide
• PubChem CID: 158360946
• Molecular Formula: C98H125BLi2N27O19PS4
• Molecular Weight: 2169.18 g/mol
• Exact Mass: 2167.87
• IUPAC Name: dilithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 4-[2-[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]-2-pyridinyl]-2-oxoethyl]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide
• SMILES: COC(=O)c1nn(C2CCOCC2)cc1CC(=O)c1cccc(-c2cnn(CCCSCCN)c2)n1.NCCSCCCn1cc(-c2cccc(C(=O)Nc3cn(C4CCOCC4)nc3C(=O)[O-])n2)cn1.O=BP.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCS(=O)CCCn2cc(cn2)-c2cccc1n2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCSCCCn2cc(cn2)-c2cccc1n2.OC1CCCO1.[Li+].[Li+].[OH-]
• InChI: InChI=1S/C25H32N6O4S.C23H27N7O4S.C23H29N7O4S.C23H27N7O3S.C4H8O2.BH2OP.2Li.H2O/c1-34-25(33)24-18(17-31(29-24)20-6-10-35-11-7-20)14-23(32)22-5-2-4-21(28-22)19-15-27-30(16-19)9-3-12-36-13-8-26;31-22-19-4-1-3-18(26-19)16-13-25-29(14-16)8-2-11-35(33)12-7-24-23(32)21-20(27-22)15-30(28-21)17-5-9-34-10-6-17;24-7-12-35-11-2-8-29-14-16(13-25-29)18-3-1-4-19(26-18)22(31)27-20-15-30(28-21(20)23(32)33)17-5-9-34-10-6-17;31-22-19-4-1-3-18(26-19)16-13-25-29(14-16)8-2-11-34-12-7-24-23(32)21-20(27-22)15-30(28-21)17-5-9-33-10-6-17;5-4-2-1-3-6-4;2-1-3;;;/h2,4-5,15-17,20H,3,6-14,26H2,1H3;1,3-4,13-15,17H,2,5-12H2,(H,24,32)(H,27,31);1,3-4,13-15,17H,2,5-12,24H2,(H,27,31)(H,32,33);1,3-4,13-15,17H,2,5-12H2,(H,24,32)(H,27,31);4-5H,1-3H2;3H2;;;1H2/q;;;;;;2*+1;/p-2
• InChIKey: PRQRBTBXZVFNER-UHFFFAOYSA-L
• XLogP: 1.99
• TPSA: 605.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 44
• Rotatable Bonds: 25
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2169.18
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 dilithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 4-[2-[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]-2-pyridinyl]-2-oxoethyl]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide?

The IUPAC name of dilithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 4-[2-[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]-2-pyridinyl]-2-oxoethyl]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide (CID 158360946) is dilithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 4-[2-[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]-2-pyridinyl]-2-oxoethyl]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide.

What is the SMILES notation for dilithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 4-[2-[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]-2-pyridinyl]-2-oxoethyl]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide?

The canonical SMILES for dilithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 4-[2-[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]-2-pyridinyl]-2-oxoethyl]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide is COC(=O)c1nn(C2CCOCC2)cc1CC(=O)c1cccc(-c2cnn(CCCSCCN)c2)n1.NCCSCCCn1cc(-c2cccc(C(=O)Nc3cn(C4CCOCC4)nc3C(=O)[O-])n2)cn1.O=BP.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCS(=O)CCCn2cc(cn2)-c2cccc1n2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCSCCCn2cc(cn2)-c2cccc1n2.OC1CCCO1.[Li+].[Li+].[OH-].

What is the InChIKey of dilithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 4-[2-[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]-2-pyridinyl]-2-oxoethyl]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide?

The InChIKey is PRQRBTBXZVFNER-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H32N6O4S.C23H27N7O4S.C23H29N7O4S.C23H27N7O3S.C4H8O2.BH2OP.2Li.H2O/c1-34-25(33)24-18(17-31(29-24)20-6-10-35-11-7-20)14-23(32)22-5-2-4-21(28-22)19-15-27-30(16-19)9-3-12-36-13-8-26;31-22-19-4-1-3-18(26-19)16-13-25-29(14-16)8-2-11-35(33)12-7-24-23(32)21-20(27-22)15-30(28-21)17-5-9-34-10-6-17;24-7-12-35-11-2-8-29-14-16(13-25-29)18-3-1-4-19(26-18)22(31)27-20-15-30(28-21(20)23(32)33)17-5-9-34-10-6-17;31-22-19-4-1-3-18(26-19)16-13-25-29(14-16)8-2-11-34-12-7-24-23(32)21-20(27-22)15-30(28-21)17-5-9-33-10-6-17;5-4-2-1-3-6-4;2-1-3;;;/h2,4-5,15-17,20H,3,6-14,26H2,1H3;1,3-4,13-15,17H,2,5-12H2,(H,24,32)(H,27,31);1,3-4,13-15,17H,2,5-12,24H2,(H,27,31)(H,32,33);1,3-4,13-15,17H,2,5-12H2,(H,24,32)(H,27,31);4-5H,1-3H2;3H2;;;1H2/q;;;;;;2*+1;/p-2.

What are the key properties of dilithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 4-[2-[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]-2-pyridinyl]-2-oxoethyl]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide?

dilithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 4-[2-[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]-2-pyridinyl]-2-oxoethyl]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide has a molecular weight of 2169.18 g/mol, XLogP of 1.99, 25 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;4-[[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]pyridine-2-carbonyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate;methyl 4-[2-[6-[1-[3-(2-aminoethylsulfanyl)propyl]pyrazol-4-yl]-2-pyridinyl]-2-oxoethyl]-1-(oxan-4-yl)pyrazole-3-carboxylate;16-(oxan-4-yl)-9-oxo-9λ4-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-9-thia-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;oxoboranylphosphane;oxolan-2-ol;hydroxide is sourced from PubChem (CID 158360946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).