N-[5-[(1R)-1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-imidazo[1,2-a]pyridin-5-yloxyphenyl)propan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide

C32H34N4O6S — CID 54136089

About N-[5-[(1R)-1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-imidazo[1,2-a]pyridin-5-yloxyphenyl)propan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide

N-[5-[(1R)-1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-imidazo[1,2-a]pyridin-5-yloxyphenyl)propan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide (PubChem CID 54136089) has the molecular formula C32H34N4O6S and a molecular weight of 602.71 g/mol. Its IUPAC name is N-[5-[(1R)-1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-imidazo[1,2-a]pyridin-5-yloxyphenyl)propan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[(1R)-1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-imidazo[1,2-a]pyridin-5-yloxyphenyl)propan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide
• PubChem CID: 54136089
• Molecular Formula: C32H34N4O6S
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.22
• IUPAC Name: N-[5-[(1R)-1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-imidazo[1,2-a]pyridin-5-yloxyphenyl)propan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](CO)Cc2ccc(Oc3cccc4nccn34)cc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H34N4O6S/c1-43(39,40)35-28-19-25(12-15-30(28)41-22-24-6-3-2-4-7-24)29(38)20-34-26(21-37)18-23-10-13-27(14-11-23)42-32-9-5-8-31-33-16-17-36(31)32/h2-17,19,26,29,34-35,37-38H,18,20-22H2,1H3/t26-,29-/m0/s1
• InChIKey: NXUCVDWLCWMANX-WNJJXGMVSA-N
• XLogP: 4.30
• TPSA: 134.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-imidazo[1,2-a]pyridin-5-yloxyphenyl)propan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide?

The IUPAC name of N-[5-[(1R)-1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-imidazo[1,2-a]pyridin-5-yloxyphenyl)propan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide (CID 54136089) is N-[5-[(1R)-1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-imidazo[1,2-a]pyridin-5-yloxyphenyl)propan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide.

What is the SMILES notation for N-[5-[(1R)-1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-imidazo[1,2-a]pyridin-5-yloxyphenyl)propan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide?

The canonical SMILES for N-[5-[(1R)-1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-imidazo[1,2-a]pyridin-5-yloxyphenyl)propan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide is CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](CO)Cc2ccc(Oc3cccc4nccn34)cc2)ccc1OCc1ccccc1.

What is the InChIKey of N-[5-[(1R)-1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-imidazo[1,2-a]pyridin-5-yloxyphenyl)propan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide?

The InChIKey is NXUCVDWLCWMANX-WNJJXGMVSA-N. The full InChI is InChI=1S/C32H34N4O6S/c1-43(39,40)35-28-19-25(12-15-30(28)41-22-24-6-3-2-4-7-24)29(38)20-34-26(21-37)18-23-10-13-27(14-11-23)42-32-9-5-8-31-33-16-17-36(31)32/h2-17,19,26,29,34-35,37-38H,18,20-22H2,1H3/t26-,29-/m0/s1.

What are the key properties of N-[5-[(1R)-1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-imidazo[1,2-a]pyridin-5-yloxyphenyl)propan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide?

N-[5-[(1R)-1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-imidazo[1,2-a]pyridin-5-yloxyphenyl)propan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide has a molecular weight of 602.71 g/mol, XLogP of 4.30, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1R)-1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-imidazo[1,2-a]pyridin-5-yloxyphenyl)propan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide is sourced from PubChem (CID 54136089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).