[N-hept-1-en-3-ylsulfonyl-4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino] 3-phenylpropanoate

C36H48N4O8S2 — CID 174465620

About [N-hept-1-en-3-ylsulfonyl-4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino] 3-phenylpropanoate

[N-hept-1-en-3-ylsulfonyl-4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino] 3-phenylpropanoate (PubChem CID 174465620) has the molecular formula C36H48N4O8S2 and a molecular weight of 728.93 g/mol. Its IUPAC name is [N-hept-1-en-3-ylsulfonyl-4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino] 3-phenylpropanoate.

Molecular Properties

• Compound Name: [N-hept-1-en-3-ylsulfonyl-4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino] 3-phenylpropanoate
• PubChem CID: 174465620
• Molecular Formula: C36H48N4O8S2
• Molecular Weight: 728.93 g/mol
• Exact Mass: 728.29
• IUPAC Name: [N-hept-1-en-3-ylsulfonyl-4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino] 3-phenylpropanoate
• SMILES: C=CC(CCCC)S(=O)(=O)N(OC(=O)CCc1ccccc1)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
• InChI: InChI=1S/C36H48N4O8S2/c1-4-6-12-32(5-2)50(46,47)40(48-36(43)20-13-27-10-8-7-9-11-27)31-17-15-30(16-18-31)39-23-21-29(22-24-39)37-26-35(42)28-14-19-34(41)33(25-28)38-49(3,44)45/h5,7-11,14-19,25,29,32,35,37-38,41-42H,2,4,6,12-13,20-24,26H2,1,3H3/t32?,35-/m0/s1
• InChIKey: HFUXSIUSNLKTJS-JXTSYGIPSA-N
• XLogP: 5.03
• TPSA: 165.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.93
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [N-hept-1-en-3-ylsulfonyl-4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino] 3-phenylpropanoate (CID 174465620) is [N-hept-1-en-3-ylsulfonyl-4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino] 3-phenylpropanoate.

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

The canonical SMILES for [N-hept-1-en-3-ylsulfonyl-4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino] 3-phenylpropanoate is C=CC(CCCC)S(=O)(=O)N(OC(=O)CCc1ccccc1)c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1.

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

The InChIKey is HFUXSIUSNLKTJS-JXTSYGIPSA-N. The full InChI is InChI=1S/C36H48N4O8S2/c1-4-6-12-32(5-2)50(46,47)40(48-36(43)20-13-27-10-8-7-9-11-27)31-17-15-30(16-18-31)39-23-21-29(22-24-39)37-26-35(42)28-14-19-34(41)33(25-28)38-49(3,44)45/h5,7-11,14-19,25,29,32,35,37-38,41-42H,2,4,6,12-13,20-24,26H2,1,3H3/t32?,35-/m0/s1.

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

[N-hept-1-en-3-ylsulfonyl-4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino] 3-phenylpropanoate has a molecular weight of 728.93 g/mol, XLogP of 5.03, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [N-hept-1-en-3-ylsulfonyl-4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino] 3-phenylpropanoate is sourced from PubChem (CID 174465620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).