2-benzyl-4-hydroxy-N-(2-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl)-5-(phenylsulfanylamino)pentanamide

C27H32N2O3S — CID 144626047

IUPAC2-benzyl-4-hydroxy-N-(2-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl)-5-(phenylsulfanylamino)pentanamide
SMILESO=C(NC1C2=C(CCC=C2)CC1O)C(Cc1ccccc1)CC(O)CNSc1ccccc1
InChIInChI=1S/C27H32N2O3S/c30-22(18-28-33-23-12-5-2-6-13-23)16-21(15-19-9-3-1-4-10-19)27(32)29-26-24-14-8-7-11-20(24)17-25(26)31/h1-6,8-10,12-14,21-22,25-26,28,30-31H,7,11,15-18H2,(H,29,32)
InChIKeySSWUEADBADGVQO-UHFFFAOYSA-N
MW464.63 g/mol
LogP3.79
Rot. Bonds10

About 2-benzyl-4-hydroxy-N-(2-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl)-5-(phenylsulfanylamino)pentanamide

2-benzyl-4-hydroxy-N-(2-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl)-5-(phenylsulfanylamino)pentanamide (PubChem CID 144626047) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is 2-benzyl-4-hydroxy-N-(2-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl)-5-(phenylsulfanylamino)pentanamide.

Molecular Properties

Compound Name2-benzyl-4-hydroxy-N-(2-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl)-5-(phenylsulfanylamino)pentanamide
PubChem CID144626047
Molecular FormulaC27H32N2O3S
Molecular Weight464.63 g/mol
Exact Mass464.21
IUPAC Name2-benzyl-4-hydroxy-N-(2-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl)-5-(phenylsulfanylamino)pentanamide
SMILESO=C(NC1C2=C(CCC=C2)CC1O)C(Cc1ccccc1)CC(O)CNSc1ccccc1
InChIInChI=1S/C27H32N2O3S/c30-22(18-28-33-23-12-5-2-6-13-23)16-21(15-19-9-3-1-4-10-19)27(32)29-26-24-14-8-7-11-20(24)17-25(26)31/h1-6,8-10,12-14,21-22,25-26,28,30-31H,7,11,15-18H2,(H,29,32)
InChIKeySSWUEADBADGVQO-UHFFFAOYSA-N
XLogP3.79
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-hydroxy-N-(2-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl)-5-(phenylsulfanylamino)pentanamide?
The IUPAC name of 2-benzyl-4-hydroxy-N-(2-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl)-5-(phenylsulfanylamino)pentanamide (CID 144626047) is 2-benzyl-4-hydroxy-N-(2-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl)-5-(phenylsulfanylamino)pentanamide.
What is the SMILES notation for 2-benzyl-4-hydroxy-N-(2-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl)-5-(phenylsulfanylamino)pentanamide?
The canonical SMILES for 2-benzyl-4-hydroxy-N-(2-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl)-5-(phenylsulfanylamino)pentanamide is O=C(NC1C2=C(CCC=C2)CC1O)C(Cc1ccccc1)CC(O)CNSc1ccccc1.
What is the InChIKey of 2-benzyl-4-hydroxy-N-(2-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl)-5-(phenylsulfanylamino)pentanamide?
The InChIKey is SSWUEADBADGVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3S/c30-22(18-28-33-23-12-5-2-6-13-23)16-21(15-19-9-3-1-4-10-19)27(32)29-26-24-14-8-7-11-20(24)17-25(26)31/h1-6,8-10,12-14,21-22,25-26,28,30-31H,7,11,15-18H2,(H,29,32).
What are the key properties of 2-benzyl-4-hydroxy-N-(2-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl)-5-(phenylsulfanylamino)pentanamide?
2-benzyl-4-hydroxy-N-(2-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl)-5-(phenylsulfanylamino)pentanamide has a molecular weight of 464.63 g/mol, XLogP of 3.79, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-hydroxy-N-(2-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl)-5-(phenylsulfanylamino)pentanamide is sourced from PubChem (CID 144626047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).