N-[2-ethyl-4-oxo-4-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]butyl]acetamide

C24H31N3O5S2 — CID 88936125

IUPACN-[2-ethyl-4-oxo-4-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]butyl]acetamide
SMILESCCC(CNC(C)=O)CC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIInChI=1S/C24H31N3O5S2/c1-3-18(14-25-17(2)28)13-24(29)27-15-22(23(33)16-27)26-34(30,31)21-11-9-20(10-12-21)32-19-7-5-4-6-8-19/h4-12,18,22-23,26,33H,3,13-16H2,1-2H3,(H,25,28)/t18?,22-,23-/m0/s1
InChIKeyBCCLLQBXLMDIAP-BFLQJQPQSA-N
MW505.66 g/mol
LogP2.82
Rot. Bonds10

About N-[2-ethyl-4-oxo-4-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]butyl]acetamide

N-[2-ethyl-4-oxo-4-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]butyl]acetamide (PubChem CID 88936125) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[2-ethyl-4-oxo-4-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]butyl]acetamide.

Molecular Properties

Compound NameN-[2-ethyl-4-oxo-4-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]butyl]acetamide
PubChem CID88936125
Molecular FormulaC24H31N3O5S2
Molecular Weight505.66 g/mol
Exact Mass505.17
IUPAC NameN-[2-ethyl-4-oxo-4-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]butyl]acetamide
SMILESCCC(CNC(C)=O)CC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIInChI=1S/C24H31N3O5S2/c1-3-18(14-25-17(2)28)13-24(29)27-15-22(23(33)16-27)26-34(30,31)21-11-9-20(10-12-21)32-19-7-5-4-6-8-19/h4-12,18,22-23,26,33H,3,13-16H2,1-2H3,(H,25,28)/t18?,22-,23-/m0/s1
InChIKeyBCCLLQBXLMDIAP-BFLQJQPQSA-N
XLogP2.82
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-oxo-4-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]butyl]acetamide?
The IUPAC name of N-[2-ethyl-4-oxo-4-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]butyl]acetamide (CID 88936125) is N-[2-ethyl-4-oxo-4-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]butyl]acetamide.
What is the SMILES notation for N-[2-ethyl-4-oxo-4-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]butyl]acetamide?
The canonical SMILES for N-[2-ethyl-4-oxo-4-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]butyl]acetamide is CCC(CNC(C)=O)CC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1.
What is the InChIKey of N-[2-ethyl-4-oxo-4-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]butyl]acetamide?
The InChIKey is BCCLLQBXLMDIAP-BFLQJQPQSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c1-3-18(14-25-17(2)28)13-24(29)27-15-22(23(33)16-27)26-34(30,31)21-11-9-20(10-12-21)32-19-7-5-4-6-8-19/h4-12,18,22-23,26,33H,3,13-16H2,1-2H3,(H,25,28)/t18?,22-,23-/m0/s1.
What are the key properties of N-[2-ethyl-4-oxo-4-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]butyl]acetamide?
N-[2-ethyl-4-oxo-4-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]butyl]acetamide has a molecular weight of 505.66 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-4-oxo-4-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]butyl]acetamide is sourced from PubChem (CID 88936125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).