2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid

C29H35N3O8S — CID 19385003

IUPAC2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid
SMILESCCCC(C(=O)O)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNCC(O)COc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C29H35N3O8S/c1-2-3-27(29(36)37)28(35)31-21-8-14-26(15-9-21)41(38,39)32-22-6-4-20(5-7-22)16-17-30-18-24(34)19-40-25-12-10-23(33)11-13-25/h4-15,24,27,30,32-34H,2-3,16-19H2,1H3,(H,31,35)(H,36,37)
InChIKeyZSQBZPUYNIKYRS-UHFFFAOYSA-N
MW585.68 g/mol
LogP3.20
Rot. Bonds16

About 2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid

2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid (PubChem CID 19385003) has the molecular formula C29H35N3O8S and a molecular weight of 585.68 g/mol. Its IUPAC name is 2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid.

Molecular Properties

Compound Name2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid
PubChem CID19385003
Molecular FormulaC29H35N3O8S
Molecular Weight585.68 g/mol
Exact Mass585.21
IUPAC Name2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid
SMILESCCCC(C(=O)O)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNCC(O)COc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C29H35N3O8S/c1-2-3-27(29(36)37)28(35)31-21-8-14-26(15-9-21)41(38,39)32-22-6-4-20(5-7-22)16-17-30-18-24(34)19-40-25-12-10-23(33)11-13-25/h4-15,24,27,30,32-34H,2-3,16-19H2,1H3,(H,31,35)(H,36,37)
InChIKeyZSQBZPUYNIKYRS-UHFFFAOYSA-N
XLogP3.20
TPSA174.29 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 53.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879605
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea
CID 159473669
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide
CID 19385017
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 67809552
N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 19384973
N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 25107956
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879609
4-[(2R)-3-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethylamino]-2-hydroxypropoxy]phenol
CID 10141154
1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride
CID 52949022

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid?
The IUPAC name of 2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid (CID 19385003) is 2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid.
What is the SMILES notation for 2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid?
The canonical SMILES for 2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid is CCCC(C(=O)O)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNCC(O)COc3ccc(O)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid?
The InChIKey is ZSQBZPUYNIKYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O8S/c1-2-3-27(29(36)37)28(35)31-21-8-14-26(15-9-21)41(38,39)32-22-6-4-20(5-7-22)16-17-30-18-24(34)19-40-25-12-10-23(33)11-13-25/h4-15,24,27,30,32-34H,2-3,16-19H2,1H3,(H,31,35)(H,36,37).
What are the key properties of 2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid?
2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid has a molecular weight of 585.68 g/mol, XLogP of 3.20, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid is sourced from PubChem (CID 19385003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).