(2R,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide

C28H31N3O6S — CID 90154611

IUPAC(2R,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide
SMILESO=C(NC1CCCc2ccccc21)[C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H31N3O6S/c32-24(19-29-38(36,37)25-15-13-23(14-16-25)31(34)35)18-22(17-20-7-2-1-3-8-20)28(33)30-27-12-6-10-21-9-4-5-11-26(21)27/h1-5,7-9,11,13-16,22,24,27,29,32H,6,10,12,17-19H2,(H,30,33)/t22-,24+,27?/m1/s1
InChIKeyWDWOJXRYOJUWDM-TUWWEXQZSA-N
MW537.64 g/mol
LogP3.68
Rot. Bonds11

About (2R,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide

(2R,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide (PubChem CID 90154611) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is (2R,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide.

Molecular Properties

Compound Name(2R,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide
PubChem CID90154611
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC Name(2R,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide
SMILESO=C(NC1CCCc2ccccc21)[C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H31N3O6S/c32-24(19-29-38(36,37)25-15-13-23(14-16-25)31(34)35)18-22(17-20-7-2-1-3-8-20)28(33)30-27-12-6-10-21-9-4-5-11-26(21)27/h1-5,7-9,11,13-16,22,24,27,29,32H,6,10,12,17-19H2,(H,30,33)/t22-,24+,27?/m1/s1
InChIKeyWDWOJXRYOJUWDM-TUWWEXQZSA-N
XLogP3.68
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide?
The IUPAC name of (2R,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide (CID 90154611) is (2R,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide.
What is the SMILES notation for (2R,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide?
The canonical SMILES for (2R,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide is O=C(NC1CCCc2ccccc21)[C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide?
The InChIKey is WDWOJXRYOJUWDM-TUWWEXQZSA-N. The full InChI is InChI=1S/C28H31N3O6S/c32-24(19-29-38(36,37)25-15-13-23(14-16-25)31(34)35)18-22(17-20-7-2-1-3-8-20)28(33)30-27-12-6-10-21-9-4-5-11-26(21)27/h1-5,7-9,11,13-16,22,24,27,29,32H,6,10,12,17-19H2,(H,30,33)/t22-,24+,27?/m1/s1.
What are the key properties of (2R,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide?
(2R,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide has a molecular weight of 537.64 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide is sourced from PubChem (CID 90154611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).