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

C25H33N3O6S — CID 90153980

IUPAC(2R,4S)-2-benzyl-4-hydroxy-N-(4-methylcyclohexyl)-5-[(4-nitrophenyl)sulfonylamino]pentanamide
SMILESCC1CCC(NC(=O)[C@H](Cc2ccccc2)C[C@H](O)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H33N3O6S/c1-18-7-9-21(10-8-18)27-25(30)20(15-19-5-3-2-4-6-19)16-23(29)17-26-35(33,34)24-13-11-22(12-14-24)28(31)32/h2-6,11-14,18,20-21,23,26,29H,7-10,15-17H2,1H3,(H,27,30)/t18?,20-,21?,23+/m1/s1
InChIKeyWQBFAERWFDZSEQ-ANNOJEBVSA-N
MW503.62 g/mol
LogP3.18
Rot. Bonds11

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

(2R,4S)-2-benzyl-4-hydroxy-N-(4-methylcyclohexyl)-5-[(4-nitrophenyl)sulfonylamino]pentanamide (PubChem CID 90153980) has the molecular formula C25H33N3O6S and a molecular weight of 503.62 g/mol. Its IUPAC name is (2R,4S)-2-benzyl-4-hydroxy-N-(4-methylcyclohexyl)-5-[(4-nitrophenyl)sulfonylamino]pentanamide.

Molecular Properties

Compound Name(2R,4S)-2-benzyl-4-hydroxy-N-(4-methylcyclohexyl)-5-[(4-nitrophenyl)sulfonylamino]pentanamide
PubChem CID90153980
Molecular FormulaC25H33N3O6S
Molecular Weight503.62 g/mol
Exact Mass503.21
IUPAC Name(2R,4S)-2-benzyl-4-hydroxy-N-(4-methylcyclohexyl)-5-[(4-nitrophenyl)sulfonylamino]pentanamide
SMILESCC1CCC(NC(=O)[C@H](Cc2ccccc2)C[C@H](O)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H33N3O6S/c1-18-7-9-21(10-8-18)27-25(30)20(15-19-5-3-2-4-6-19)16-23(29)17-26-35(33,34)24-13-11-22(12-14-24)28(31)32/h2-6,11-14,18,20-21,23,26,29H,7-10,15-17H2,1H3,(H,27,30)/t18?,20-,21?,23+/m1/s1
InChIKeyWQBFAERWFDZSEQ-ANNOJEBVSA-N
XLogP3.18
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-benzyl-4-hydroxy-N-(4-methylcyclohexyl)-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
The IUPAC name of (2R,4S)-2-benzyl-4-hydroxy-N-(4-methylcyclohexyl)-5-[(4-nitrophenyl)sulfonylamino]pentanamide (CID 90153980) is (2R,4S)-2-benzyl-4-hydroxy-N-(4-methylcyclohexyl)-5-[(4-nitrophenyl)sulfonylamino]pentanamide.
What is the SMILES notation for (2R,4S)-2-benzyl-4-hydroxy-N-(4-methylcyclohexyl)-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
The canonical SMILES for (2R,4S)-2-benzyl-4-hydroxy-N-(4-methylcyclohexyl)-5-[(4-nitrophenyl)sulfonylamino]pentanamide is CC1CCC(NC(=O)[C@H](Cc2ccccc2)C[C@H](O)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (2R,4S)-2-benzyl-4-hydroxy-N-(4-methylcyclohexyl)-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
The InChIKey is WQBFAERWFDZSEQ-ANNOJEBVSA-N. The full InChI is InChI=1S/C25H33N3O6S/c1-18-7-9-21(10-8-18)27-25(30)20(15-19-5-3-2-4-6-19)16-23(29)17-26-35(33,34)24-13-11-22(12-14-24)28(31)32/h2-6,11-14,18,20-21,23,26,29H,7-10,15-17H2,1H3,(H,27,30)/t18?,20-,21?,23+/m1/s1.
What are the key properties of (2R,4S)-2-benzyl-4-hydroxy-N-(4-methylcyclohexyl)-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
(2R,4S)-2-benzyl-4-hydroxy-N-(4-methylcyclohexyl)-5-[(4-nitrophenyl)sulfonylamino]pentanamide has a molecular weight of 503.62 g/mol, XLogP of 3.18, 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-N-(4-methylcyclohexyl)-5-[(4-nitrophenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 90153980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).