S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate

C21H29N3O4S — CID 71538208

IUPACS-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate
SMILESCC(=O)SCCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C21H29N3O4S/c1-14-7-6-8-16(13-14)22-20(27)17(9-4-3-5-12-29-15(2)25)24-21(28)18-10-11-19(26)23-18/h6-8,13,17-18H,3-5,9-12H2,1-2H3,(H,22,27)(H,23,26)(H,24,28)/t17-,18-/m0/s1
InChIKeyFZVCUTATXGHVOB-ROUUACIJSA-N
MW419.55 g/mol
LogP2.54
Rot. Bonds10

About S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate

S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate (PubChem CID 71538208) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate.

Molecular Properties

Compound NameS-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate
PubChem CID71538208
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC NameS-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate
SMILESCC(=O)SCCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C21H29N3O4S/c1-14-7-6-8-16(13-14)22-20(27)17(9-4-3-5-12-29-15(2)25)24-21(28)18-10-11-19(26)23-18/h6-8,13,17-18H,3-5,9-12H2,1-2H3,(H,22,27)(H,23,26)(H,24,28)/t17-,18-/m0/s1
InChIKeyFZVCUTATXGHVOB-ROUUACIJSA-N
XLogP2.54
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.54
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-(3-methylanilino)-7-oxo-6-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate?
The IUPAC name of S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate (CID 71538208) is S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate.
What is the SMILES notation for S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate?
The canonical SMILES for S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate is CC(=O)SCCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1cccc(C)c1.
What is the InChIKey of S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate?
The InChIKey is FZVCUTATXGHVOB-ROUUACIJSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-14-7-6-8-16(13-14)22-20(27)17(9-4-3-5-12-29-15(2)25)24-21(28)18-10-11-19(26)23-18/h6-8,13,17-18H,3-5,9-12H2,1-2H3,(H,22,27)(H,23,26)(H,24,28)/t17-,18-/m0/s1.
What are the key properties of S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate?
S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate has a molecular weight of 419.55 g/mol, XLogP of 2.54, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(6S)-7-(3-methylanilino)-7-oxo-6-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]heptyl] ethanethioate is sourced from PubChem (CID 71538208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).