S-[(6S)-7-anilino-6-[[(2R)-1-methyl-5-oxopyrrolidine-2-carbonyl]amino]-7-oxoheptyl] ethanethioate

C21H29N3O4S — CID 71538209

IUPACS-[(6S)-7-anilino-6-[[(2R)-1-methyl-5-oxopyrrolidine-2-carbonyl]amino]-7-oxoheptyl] ethanethioate
SMILESCC(=O)SCCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1C)C(=O)Nc1ccccc1
InChIInChI=1S/C21H29N3O4S/c1-15(25)29-14-8-4-7-11-17(20(27)22-16-9-5-3-6-10-16)23-21(28)18-12-13-19(26)24(18)2/h3,5-6,9-10,17-18H,4,7-8,11-14H2,1-2H3,(H,22,27)(H,23,28)/t17-,18+/m0/s1
InChIKeyDMUPSHHTOQXMGA-ZWKOTPCHSA-N
MW419.55 g/mol
LogP2.57
Rot. Bonds10

About S-[(6S)-7-anilino-6-[[(2R)-1-methyl-5-oxopyrrolidine-2-carbonyl]amino]-7-oxoheptyl] ethanethioate

S-[(6S)-7-anilino-6-[[(2R)-1-methyl-5-oxopyrrolidine-2-carbonyl]amino]-7-oxoheptyl] ethanethioate (PubChem CID 71538209) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is S-[(6S)-7-anilino-6-[[(2R)-1-methyl-5-oxopyrrolidine-2-carbonyl]amino]-7-oxoheptyl] ethanethioate.

Molecular Properties

Compound NameS-[(6S)-7-anilino-6-[[(2R)-1-methyl-5-oxopyrrolidine-2-carbonyl]amino]-7-oxoheptyl] ethanethioate
PubChem CID71538209
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC NameS-[(6S)-7-anilino-6-[[(2R)-1-methyl-5-oxopyrrolidine-2-carbonyl]amino]-7-oxoheptyl] ethanethioate
SMILESCC(=O)SCCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1C)C(=O)Nc1ccccc1
InChIInChI=1S/C21H29N3O4S/c1-15(25)29-14-8-4-7-11-17(20(27)22-16-9-5-3-6-10-16)23-21(28)18-12-13-19(26)24(18)2/h3,5-6,9-10,17-18H,4,7-8,11-14H2,1-2H3,(H,22,27)(H,23,28)/t17-,18+/m0/s1
InChIKeyDMUPSHHTOQXMGA-ZWKOTPCHSA-N
XLogP2.57
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.57
H-Bond Donors ≤ 52
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-6-[[(2R)-1-methyl-5-oxopyrrolidine-2-carbonyl]amino]-7-oxoheptyl] ethanethioate?
The IUPAC name of S-[(6S)-7-anilino-6-[[(2R)-1-methyl-5-oxopyrrolidine-2-carbonyl]amino]-7-oxoheptyl] ethanethioate (CID 71538209) is S-[(6S)-7-anilino-6-[[(2R)-1-methyl-5-oxopyrrolidine-2-carbonyl]amino]-7-oxoheptyl] ethanethioate.
What is the SMILES notation for S-[(6S)-7-anilino-6-[[(2R)-1-methyl-5-oxopyrrolidine-2-carbonyl]amino]-7-oxoheptyl] ethanethioate?
The canonical SMILES for S-[(6S)-7-anilino-6-[[(2R)-1-methyl-5-oxopyrrolidine-2-carbonyl]amino]-7-oxoheptyl] ethanethioate is CC(=O)SCCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1C)C(=O)Nc1ccccc1.
What is the InChIKey of S-[(6S)-7-anilino-6-[[(2R)-1-methyl-5-oxopyrrolidine-2-carbonyl]amino]-7-oxoheptyl] ethanethioate?
The InChIKey is DMUPSHHTOQXMGA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-15(25)29-14-8-4-7-11-17(20(27)22-16-9-5-3-6-10-16)23-21(28)18-12-13-19(26)24(18)2/h3,5-6,9-10,17-18H,4,7-8,11-14H2,1-2H3,(H,22,27)(H,23,28)/t17-,18+/m0/s1.
What are the key properties of S-[(6S)-7-anilino-6-[[(2R)-1-methyl-5-oxopyrrolidine-2-carbonyl]amino]-7-oxoheptyl] ethanethioate?
S-[(6S)-7-anilino-6-[[(2R)-1-methyl-5-oxopyrrolidine-2-carbonyl]amino]-7-oxoheptyl] ethanethioate has a molecular weight of 419.55 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(6S)-7-anilino-6-[[(2R)-1-methyl-5-oxopyrrolidine-2-carbonyl]amino]-7-oxoheptyl] ethanethioate is sourced from PubChem (CID 71538209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).