1-[4-[4-[[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-phenylurea

C29H34N6O6S — CID 10210674

About 1-[4-[4-[[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-phenylurea

1-[4-[4-[[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-phenylurea (PubChem CID 10210674) has the molecular formula C29H34N6O6S and a molecular weight of 594.69 g/mol. Its IUPAC name is 1-[4-[4-[[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[4-[4-[[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-phenylurea
• PubChem CID: 10210674
• Molecular Formula: C29H34N6O6S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.23
• IUPAC Name: 1-[4-[4-[[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-phenylurea
• SMILES: O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3cccc4[nH]c(=O)[nH]c34)CC2)cc1
• InChI: InChI=1S/C29H34N6O6S/c36-23(19-41-26-8-4-7-25-27(26)34-29(38)33-25)18-30-17-20-13-15-35(16-14-20)42(39,40)24-11-9-22(10-12-24)32-28(37)31-21-5-2-1-3-6-21/h1-12,20,23,30,36H,13-19H2,(H2,31,32,37)(H2,33,34,38)/t23-/m0/s1
• InChIKey: YZZCDQWYDMBBHG-QHCPKHFHSA-N
• XLogP: 2.93
• TPSA: 168.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-phenylurea?

The IUPAC name of 1-[4-[4-[[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-phenylurea (CID 10210674) is 1-[4-[4-[[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-phenylurea.

What is the SMILES notation for 1-[4-[4-[[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-phenylurea?

The canonical SMILES for 1-[4-[4-[[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3cccc4[nH]c(=O)[nH]c34)CC2)cc1.

What is the InChIKey of 1-[4-[4-[[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-phenylurea?

The InChIKey is YZZCDQWYDMBBHG-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H34N6O6S/c36-23(19-41-26-8-4-7-25-27(26)34-29(38)33-25)18-30-17-20-13-15-35(16-14-20)42(39,40)24-11-9-22(10-12-24)32-28(37)31-21-5-2-1-3-6-21/h1-12,20,23,30,36H,13-19H2,(H2,31,32,37)(H2,33,34,38)/t23-/m0/s1.

What are the key properties of 1-[4-[4-[[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-phenylurea?

1-[4-[4-[[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-phenylurea has a molecular weight of 594.69 g/mol, XLogP of 2.93, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-phenylurea is sourced from PubChem (CID 10210674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).