ethyl 2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]acetate

C25H34N4O7S — CID 10626150

About ethyl 2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]acetate

ethyl 2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]acetate (PubChem CID 10626150) has the molecular formula C25H34N4O7S and a molecular weight of 534.64 g/mol. Its IUPAC name is ethyl 2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]acetate
• PubChem CID: 10626150
• Molecular Formula: C25H34N4O7S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.21
• IUPAC Name: ethyl 2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
• InChI: InChI=1S/C25H34N4O7S/c1-3-36-24(32)16-27-25(33)17-4-7-20(8-5-17)29-12-10-19(11-13-29)26-15-23(31)18-6-9-22(30)21(14-18)28-37(2,34)35/h4-9,14,19,23,26,28,30-31H,3,10-13,15-16H2,1-2H3,(H,27,33)/t23-/m0/s1
• InChIKey: SZTDHZDMVLKTOM-QHCPKHFHSA-N
• XLogP: 1.35
• TPSA: 157.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]acetate?

The IUPAC name of ethyl 2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]acetate (CID 10626150) is ethyl 2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]acetate?

The canonical SMILES for ethyl 2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]acetate is CCOC(=O)CNC(=O)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1.

What is the InChIKey of ethyl 2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]acetate?

The InChIKey is SZTDHZDMVLKTOM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N4O7S/c1-3-36-24(32)16-27-25(33)17-4-7-20(8-5-17)29-12-10-19(11-13-29)26-15-23(31)18-6-9-22(30)21(14-18)28-37(2,34)35/h4-9,14,19,23,26,28,30-31H,3,10-13,15-16H2,1-2H3,(H,27,33)/t23-/m0/s1.

What are the key properties of ethyl 2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]acetate?

ethyl 2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]acetate has a molecular weight of 534.64 g/mol, XLogP of 1.35, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]acetate is sourced from PubChem (CID 10626150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).