(2S,4S)-2-benzyl-N-[2-(3-chlorophenyl)ethyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide

C26H28ClN3O6S — CID 90154957

IUPAC(2S,4S)-2-benzyl-N-[2-(3-chlorophenyl)ethyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
SMILESO=C(NCCc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H28ClN3O6S/c27-22-8-4-7-20(16-22)13-14-28-26(32)21(15-19-5-2-1-3-6-19)17-24(31)18-29-37(35,36)25-11-9-23(10-12-25)30(33)34/h1-12,16,21,24,29,31H,13-15,17-18H2,(H,28,32)/t21-,24-/m0/s1
InChIKeyHRHDUWVAXXYOSY-URXFXBBRSA-N
MW546.05 g/mol
LogP3.50
Rot. Bonds13

About (2S,4S)-2-benzyl-N-[2-(3-chlorophenyl)ethyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide

(2S,4S)-2-benzyl-N-[2-(3-chlorophenyl)ethyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide (PubChem CID 90154957) has the molecular formula C26H28ClN3O6S and a molecular weight of 546.05 g/mol. Its IUPAC name is (2S,4S)-2-benzyl-N-[2-(3-chlorophenyl)ethyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide.

Molecular Properties

Compound Name(2S,4S)-2-benzyl-N-[2-(3-chlorophenyl)ethyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
PubChem CID90154957
Molecular FormulaC26H28ClN3O6S
Molecular Weight546.05 g/mol
Exact Mass545.14
IUPAC Name(2S,4S)-2-benzyl-N-[2-(3-chlorophenyl)ethyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
SMILESO=C(NCCc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H28ClN3O6S/c27-22-8-4-7-20(16-22)13-14-28-26(32)21(15-19-5-2-1-3-6-19)17-24(31)18-29-37(35,36)25-11-9-23(10-12-25)30(33)34/h1-12,16,21,24,29,31H,13-15,17-18H2,(H,28,32)/t21-,24-/m0/s1
InChIKeyHRHDUWVAXXYOSY-URXFXBBRSA-N
XLogP3.50
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.05
LogP ≤ 53.50
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 (2S,4S)-2-benzyl-N-[2-(3-chlorophenyl)ethyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
The IUPAC name of (2S,4S)-2-benzyl-N-[2-(3-chlorophenyl)ethyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide (CID 90154957) is (2S,4S)-2-benzyl-N-[2-(3-chlorophenyl)ethyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide.
What is the SMILES notation for (2S,4S)-2-benzyl-N-[2-(3-chlorophenyl)ethyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
The canonical SMILES for (2S,4S)-2-benzyl-N-[2-(3-chlorophenyl)ethyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide is O=C(NCCc1cccc(Cl)c1)[C@@H](Cc1ccccc1)C[C@H](O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,4S)-2-benzyl-N-[2-(3-chlorophenyl)ethyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
The InChIKey is HRHDUWVAXXYOSY-URXFXBBRSA-N. The full InChI is InChI=1S/C26H28ClN3O6S/c27-22-8-4-7-20(16-22)13-14-28-26(32)21(15-19-5-2-1-3-6-19)17-24(31)18-29-37(35,36)25-11-9-23(10-12-25)30(33)34/h1-12,16,21,24,29,31H,13-15,17-18H2,(H,28,32)/t21-,24-/m0/s1.
What are the key properties of (2S,4S)-2-benzyl-N-[2-(3-chlorophenyl)ethyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide?
(2S,4S)-2-benzyl-N-[2-(3-chlorophenyl)ethyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide has a molecular weight of 546.05 g/mol, XLogP of 3.50, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-benzyl-N-[2-(3-chlorophenyl)ethyl]-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 90154957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).