(2R,4S)-N,2-dibenzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide

C25H27N3O6S — CID 118334855

IUPAC(2R,4S)-N,2-dibenzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
SMILESO=C(NCc1ccccc1)[C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H27N3O6S/c29-23(18-27-35(33,34)24-13-11-22(12-14-24)28(31)32)16-21(15-19-7-3-1-4-8-19)25(30)26-17-20-9-5-2-6-10-20/h1-14,21,23,27,29H,15-18H2,(H,26,30)/t21-,23+/m1/s1
InChIKeyIOYPJOJXHIZGKH-GGAORHGYSA-N
MW497.57 g/mol
LogP2.80
Rot. Bonds12

About (2R,4S)-N,2-dibenzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide

(2R,4S)-N,2-dibenzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide (PubChem CID 118334855) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is (2R,4S)-N,2-dibenzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide.

Molecular Properties

Compound Name(2R,4S)-N,2-dibenzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
PubChem CID118334855
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name(2R,4S)-N,2-dibenzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
SMILESO=C(NCc1ccccc1)[C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H27N3O6S/c29-23(18-27-35(33,34)24-13-11-22(12-14-24)28(31)32)16-21(15-19-7-3-1-4-8-19)25(30)26-17-20-9-5-2-6-10-20/h1-14,21,23,27,29H,15-18H2,(H,26,30)/t21-,23+/m1/s1
InChIKeyIOYPJOJXHIZGKH-GGAORHGYSA-N
XLogP2.80
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.80
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'}

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Related Compounds

(2R,4S)-2-benzyl-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
CID 118334905
(2S,4S)-2-benzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]-N-piperidin-1-ylpentanamide
CID 118334859
(2S,4S)-2-benzyl-N,N-diethyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
CID 118334873
N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide
CID 5233001
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787
N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 15751182
2-hydroxy-N-[(4-nitrophenyl)methyl]-2-phenylacetamide
CID 110900157
2-methyl-N-[[4-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]benzamide
CID 155521624
4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid
CID 118334835
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pentanamide
CID 123549419
(2R,4S)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(4-nitrophenyl)sulfonylhexanamide
CID 159660638

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N,2-dibenzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
The IUPAC name of (2R,4S)-N,2-dibenzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide (CID 118334855) is (2R,4S)-N,2-dibenzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide.
What is the SMILES notation for (2R,4S)-N,2-dibenzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
The canonical SMILES for (2R,4S)-N,2-dibenzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide is O=C(NCc1ccccc1)[C@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R,4S)-N,2-dibenzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
The InChIKey is IOYPJOJXHIZGKH-GGAORHGYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c29-23(18-27-35(33,34)24-13-11-22(12-14-24)28(31)32)16-21(15-19-7-3-1-4-8-19)25(30)26-17-20-9-5-2-6-10-20/h1-14,21,23,27,29H,15-18H2,(H,26,30)/t21-,23+/m1/s1.
What are the key properties of (2R,4S)-N,2-dibenzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
(2R,4S)-N,2-dibenzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide has a molecular weight of 497.57 g/mol, XLogP of 2.80, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N,2-dibenzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 118334855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).