S-[(6S)-7-anilino-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate

C20H27N3O4S — CID 71538210

IUPACS-[(6S)-7-anilino-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate
SMILESCC(=O)SCCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H27N3O4S/c1-14(24)28-13-7-3-6-10-16(19(26)21-15-8-4-2-5-9-15)23-20(27)17-11-12-18(25)22-17/h2,4-5,8-9,16-17H,3,6-7,10-13H2,1H3,(H,21,26)(H,22,25)(H,23,27)/t16-,17+/m0/s1
InChIKeyQGYPCQAYENIOOF-DLBZAZTESA-N
MW405.52 g/mol
LogP2.23
Rot. Bonds10

About S-[(6S)-7-anilino-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate

S-[(6S)-7-anilino-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate (PubChem CID 71538210) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is S-[(6S)-7-anilino-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate.

Molecular Properties

Compound NameS-[(6S)-7-anilino-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate
PubChem CID71538210
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC NameS-[(6S)-7-anilino-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate
SMILESCC(=O)SCCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1ccccc1
InChIInChI=1S/C20H27N3O4S/c1-14(24)28-13-7-3-6-10-16(19(26)21-15-8-4-2-5-9-15)23-20(27)17-11-12-18(25)22-17/h2,4-5,8-9,16-17H,3,6-7,10-13H2,1H3,(H,21,26)(H,22,25)(H,23,27)/t16-,17+/m0/s1
InChIKeyQGYPCQAYENIOOF-DLBZAZTESA-N
XLogP2.23
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(6S)-7-anilino-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate?
The IUPAC name of S-[(6S)-7-anilino-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate (CID 71538210) is S-[(6S)-7-anilino-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate.
What is the SMILES notation for S-[(6S)-7-anilino-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate?
The canonical SMILES for S-[(6S)-7-anilino-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate is CC(=O)SCCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1ccccc1.
What is the InChIKey of S-[(6S)-7-anilino-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate?
The InChIKey is QGYPCQAYENIOOF-DLBZAZTESA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-14(24)28-13-7-3-6-10-16(19(26)21-15-8-4-2-5-9-15)23-20(27)17-11-12-18(25)22-17/h2,4-5,8-9,16-17H,3,6-7,10-13H2,1H3,(H,21,26)(H,22,25)(H,23,27)/t16-,17+/m0/s1.
What are the key properties of S-[(6S)-7-anilino-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate?
S-[(6S)-7-anilino-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate has a molecular weight of 405.52 g/mol, XLogP of 2.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(6S)-7-anilino-7-oxo-6-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate is sourced from PubChem (CID 71538210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).