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

C25H35N5O7S — CID 91452387

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

[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]carbamoylamino] butanoate (PubChem CID 91452387) has the molecular formula C25H35N5O7S and a molecular weight of 549.65 g/mol. Its IUPAC name is [[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]carbamoylamino] butanoate.

Molecular Properties

• Compound Name: [[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]carbamoylamino] butanoate
• PubChem CID: 91452387
• Molecular Formula: C25H35N5O7S
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.23
• IUPAC Name: [[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]carbamoylamino] butanoate
• SMILES: CCCC(=O)ONC(=O)Nc1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
• InChI: InChI=1S/C25H35N5O7S/c1-3-4-24(33)37-28-25(34)27-19-6-8-20(9-7-19)30-13-11-18(12-14-30)26-16-23(32)17-5-10-22(31)21(15-17)29-38(2,35)36/h5-10,15,18,23,26,29,31-32H,3-4,11-14,16H2,1-2H3,(H2,27,28,34)/t23-/m0/s1
• InChIKey: NRDXVYBVTPRHJM-QHCPKHFHSA-N
• XLogP: 2.44
• TPSA: 169.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]carbamoylamino] butanoate (CID 91452387) is [[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]carbamoylamino] butanoate.

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

The canonical SMILES for [[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]carbamoylamino] butanoate is CCCC(=O)ONC(=O)Nc1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1.

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

The InChIKey is NRDXVYBVTPRHJM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H35N5O7S/c1-3-4-24(33)37-28-25(34)27-19-6-8-20(9-7-19)30-13-11-18(12-14-30)26-16-23(32)17-5-10-22(31)21(15-17)29-38(2,35)36/h5-10,15,18,23,26,29,31-32H,3-4,11-14,16H2,1-2H3,(H2,27,28,34)/t23-/m0/s1.

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

[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]carbamoylamino] butanoate has a molecular weight of 549.65 g/mol, XLogP of 2.44, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]carbamoylamino] butanoate is sourced from PubChem (CID 91452387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).