bis(2,6-diaminohexanoic acid);[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate

C34H52N11O10PS — CID 175731608

About bis(2,6-diaminohexanoic acid);[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate

bis(2,6-diaminohexanoic acid);[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate (PubChem CID 175731608) has the molecular formula C34H52N11O10PS and a molecular weight of 837.90 g/mol. Its IUPAC name is bis(2,6-diaminohexanoic acid);[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: bis(2,6-diaminohexanoic acid);[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate
• PubChem CID: 175731608
• Molecular Formula: C34H52N11O10PS
• Molecular Weight: 837.90 g/mol
• Exact Mass: 837.34
• IUPAC Name: bis(2,6-diaminohexanoic acid);[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate
• SMILES: CCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3ccccn3)n2)C1.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O
• InChI: InChI=1S/C22H24N7O6PS.2C6H14N2O2/c1-2-34-16-7-15(8-16)29-11-18(20(27-29)17-5-3-4-6-23-17)25-21(30)19-12-37-22(26-19)14-9-24-28(10-14)13-35-36(31,32)33;2*7-4-2-1-3-5(8)6(9)10/h3-6,9-12,15-16H,2,7-8,13H2,1H3,(H,25,30)(H2,31,32,33);2*5H,1-4,7-8H2,(H,9,10)
• InChIKey: PNYVRULUOWMWJT-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 345.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.90
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2,6-diaminohexanoic acid);[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?

The IUPAC name of bis(2,6-diaminohexanoic acid);[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate (CID 175731608) is bis(2,6-diaminohexanoic acid);[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for bis(2,6-diaminohexanoic acid);[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for bis(2,6-diaminohexanoic acid);[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate is CCOC1CC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)O)c4)n3)c(-c3ccccn3)n2)C1.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.

What is the InChIKey of bis(2,6-diaminohexanoic acid);[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?

The InChIKey is PNYVRULUOWMWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N7O6PS.2C6H14N2O2/c1-2-34-16-7-15(8-16)29-11-18(20(27-29)17-5-3-4-6-23-17)25-21(30)19-12-37-22(26-19)14-9-24-28(10-14)13-35-36(31,32)33;2*7-4-2-1-3-5(8)6(9)10/h3-6,9-12,15-16H,2,7-8,13H2,1H3,(H,25,30)(H2,31,32,33);2*5H,1-4,7-8H2,(H,9,10).

What are the key properties of bis(2,6-diaminohexanoic acid);[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate?

bis(2,6-diaminohexanoic acid);[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate has a molecular weight of 837.90 g/mol, XLogP of 2.38, 20 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,6-diaminohexanoic acid);[4-[4-[[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 175731608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).