(2S)-3-[[1-[2-[(1-hydroxy-2-pyridinylidene)amino]ethyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid

C40H40N8O10S2 — CID 69258288

About (2S)-3-[[1-[2-[(1-hydroxy-2-pyridinylidene)amino]ethyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid

(2S)-3-[[1-[2-[(1-hydroxy-2-pyridinylidene)amino]ethyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid (PubChem CID 69258288) has the molecular formula C40H40N8O10S2 and a molecular weight of 856.94 g/mol. Its IUPAC name is (2S)-3-[[1-[2-[(1-hydroxy-2-pyridinylidene)amino]ethyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[1-[2-[(1-hydroxy-2-pyridinylidene)amino]ethyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid
• PubChem CID: 69258288
• Molecular Formula: C40H40N8O10S2
• Molecular Weight: 856.94 g/mol
• Exact Mass: 856.23
• IUPAC Name: (2S)-3-[[1-[2-[(1-hydroxy-2-pyridinylidene)amino]ethyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid
• SMILES: O=C(NCCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CC/N=c4/ccccn4O)c3)C(=O)O)cc2)cc1)OCc1ccccc1
• InChI: InChI=1S/C40H40N8O10S2/c49-38(31-13-18-36-32(24-31)25-44-47(36)23-21-41-37-8-4-5-22-48(37)53)43-26-35(39(50)51)46-60(56,57)34-16-11-30(12-17-34)29-9-14-33(15-10-29)59(54,55)45-20-19-42-40(52)58-27-28-6-2-1-3-7-28/h1-18,22,24-25,35,45-46,53H,19-21,23,26-27H2,(H,42,52)(H,43,49)(H,50,51)/b41-37-/t35-/m0/s1
• InChIKey: YFMKXZUOXJKVOL-DGORHDQBSA-N
• XLogP: 2.71
• TPSA: 252.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.94
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[1-[2-[(1-hydroxy-2-pyridinylidene)amino]ethyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-[[1-[2-[(1-hydroxy-2-pyridinylidene)amino]ethyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid (CID 69258288) is (2S)-3-[[1-[2-[(1-hydroxy-2-pyridinylidene)amino]ethyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[[1-[2-[(1-hydroxy-2-pyridinylidene)amino]ethyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[[1-[2-[(1-hydroxy-2-pyridinylidene)amino]ethyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid is O=C(NCCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)N[C@@H](CNC(=O)c3ccc4c(cnn4CC/N=c4/ccccn4O)c3)C(=O)O)cc2)cc1)OCc1ccccc1.

What is the InChIKey of (2S)-3-[[1-[2-[(1-hydroxy-2-pyridinylidene)amino]ethyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid?

The InChIKey is YFMKXZUOXJKVOL-DGORHDQBSA-N. The full InChI is InChI=1S/C40H40N8O10S2/c49-38(31-13-18-36-32(24-31)25-44-47(36)23-21-41-37-8-4-5-22-48(37)53)43-26-35(39(50)51)46-60(56,57)34-16-11-30(12-17-34)29-9-14-33(15-10-29)59(54,55)45-20-19-42-40(52)58-27-28-6-2-1-3-7-28/h1-18,22,24-25,35,45-46,53H,19-21,23,26-27H2,(H,42,52)(H,43,49)(H,50,51)/b41-37-/t35-/m0/s1.

What are the key properties of (2S)-3-[[1-[2-[(1-hydroxy-2-pyridinylidene)amino]ethyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid?

(2S)-3-[[1-[2-[(1-hydroxy-2-pyridinylidene)amino]ethyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 856.94 g/mol, XLogP of 2.71, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[1-[2-[(1-hydroxy-2-pyridinylidene)amino]ethyl]indazole-5-carbonyl]amino]-2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 69258288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).