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

C25H34N4O7S — CID 70009803

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

ethyl 3-[4-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate (PubChem CID 70009803) has the molecular formula C25H34N4O7S and a molecular weight of 534.64 g/mol. Its IUPAC name is ethyl 3-[4-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate
• PubChem CID: 70009803
• Molecular Formula: C25H34N4O7S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.21
• IUPAC Name: ethyl 3-[4-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate
• SMILES: CCOC(=O)CC(=O)Nc1ccc(N2CCCC[C@@H]2NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1
• InChI: InChI=1S/C25H34N4O7S/c1-3-36-25(33)15-24(32)27-18-8-10-19(11-9-18)29-13-5-4-6-23(29)26-16-22(31)17-7-12-21(30)20(14-17)28-37(2,34)35/h7-12,14,22-23,26,28,30-31H,3-6,13,15-16H2,1-2H3,(H,27,32)/t22?,23-/m1/s1
• InChIKey: KCLOGOIFRDNVRX-OZAIVSQSSA-N
• XLogP: 2.30
• 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	2.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[4-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate (CID 70009803) is ethyl 3-[4-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate.

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

The canonical SMILES for ethyl 3-[4-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1ccc(N2CCCC[C@@H]2NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1.

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

The InChIKey is KCLOGOIFRDNVRX-OZAIVSQSSA-N. The full InChI is InChI=1S/C25H34N4O7S/c1-3-36-25(33)15-24(32)27-18-8-10-19(11-9-18)29-13-5-4-6-23(29)26-16-22(31)17-7-12-21(30)20(14-17)28-37(2,34)35/h7-12,14,22-23,26,28,30-31H,3-6,13,15-16H2,1-2H3,(H,27,32)/t22?,23-/m1/s1.

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

ethyl 3-[4-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate has a molecular weight of 534.64 g/mol, XLogP of 2.30, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[(2R)-2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate is sourced from PubChem (CID 70009803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).