2-[butyl-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]acetic acid

C26H38N4O8S2 — CID 10393774

IUPAC2-[butyl-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]acetic acid
SMILESCCCCN(c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)S(=O)(=O)CC(=O)O
InChIInChI=1S/C26H38N4O8S2/c1-3-4-13-30(40(37,38)18-26(33)34)22-8-6-21(7-9-22)29-14-11-20(12-15-29)27-17-25(32)19-5-10-24(31)23(16-19)28-39(2,35)36/h5-10,16,20,25,27-28,31-32H,3-4,11-15,17-18H2,1-2H3,(H,33,34)/t25-/m0/s1
InChIKeyQEABVDDCGKDZQS-VWLOTQADSA-N
MW598.74 g/mol
LogP2.08
Rot. Bonds14

About 2-[butyl-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]acetic acid

2-[butyl-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]acetic acid (PubChem CID 10393774) has the molecular formula C26H38N4O8S2 and a molecular weight of 598.74 g/mol. Its IUPAC name is 2-[butyl-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[butyl-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]acetic acid
PubChem CID10393774
Molecular FormulaC26H38N4O8S2
Molecular Weight598.74 g/mol
Exact Mass598.21
IUPAC Name2-[butyl-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]acetic acid
SMILESCCCCN(c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)S(=O)(=O)CC(=O)O
InChIInChI=1S/C26H38N4O8S2/c1-3-4-13-30(40(37,38)18-26(33)34)22-8-6-21(7-9-22)29-14-11-20(12-15-29)27-17-25(32)19-5-10-24(31)23(16-19)28-39(2,35)36/h5-10,16,20,25,27-28,31-32H,3-4,11-15,17-18H2,1-2H3,(H,33,34)/t25-/m0/s1
InChIKeyQEABVDDCGKDZQS-VWLOTQADSA-N
XLogP2.08
TPSA176.58 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.74
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]acetic acid?
The IUPAC name of 2-[butyl-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]acetic acid (CID 10393774) is 2-[butyl-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]acetic acid.
What is the SMILES notation for 2-[butyl-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]acetic acid?
The canonical SMILES for 2-[butyl-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]acetic acid is CCCCN(c1ccc(N2CCC(NC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[butyl-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]acetic acid?
The InChIKey is QEABVDDCGKDZQS-VWLOTQADSA-N. The full InChI is InChI=1S/C26H38N4O8S2/c1-3-4-13-30(40(37,38)18-26(33)34)22-8-6-21(7-9-22)29-14-11-20(12-15-29)27-17-25(32)19-5-10-24(31)23(16-19)28-39(2,35)36/h5-10,16,20,25,27-28,31-32H,3-4,11-15,17-18H2,1-2H3,(H,33,34)/t25-/m0/s1.
What are the key properties of 2-[butyl-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]acetic acid?
2-[butyl-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]acetic acid has a molecular weight of 598.74 g/mol, XLogP of 2.08, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]acetic acid is sourced from PubChem (CID 10393774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).