(3S,4R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide

C24H29N3O3S — CID 71537641

IUPAC(3S,4R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C1NC[C@@H](c2ccccc2)[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIInChI=1S/C24H29N3O3S/c28-22(26-18-12-6-2-7-13-18)20(14-8-3-9-15-31)27-24(30)21-19(16-25-23(21)29)17-10-4-1-5-11-17/h1-2,4-7,10-13,19-21,31H,3,8-9,14-16H2,(H,25,29)(H,26,28)(H,27,30)/t19-,20-,21-/m0/s1
InChIKeyUHKDIMIVZUCWEH-ACRUOGEOSA-N
MW439.58 g/mol
LogP3.13
Rot. Bonds10

About (3S,4R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide

(3S,4R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 71537641) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is (3S,4R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID71537641
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name(3S,4R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C1NC[C@@H](c2ccccc2)[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1
InChIInChI=1S/C24H29N3O3S/c28-22(26-18-12-6-2-7-13-18)20(14-8-3-9-15-31)27-24(30)21-19(16-25-23(21)29)17-10-4-1-5-11-17/h1-2,4-7,10-13,19-21,31H,3,8-9,14-16H2,(H,25,29)(H,26,28)(H,27,30)/t19-,20-,21-/m0/s1
InChIKeyUHKDIMIVZUCWEH-ACRUOGEOSA-N
XLogP3.13
TPSA87.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 71537641) is (3S,4R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide is O=C1NC[C@@H](c2ccccc2)[C@@H]1C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1.
What is the InChIKey of (3S,4R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is UHKDIMIVZUCWEH-ACRUOGEOSA-N. The full InChI is InChI=1S/C24H29N3O3S/c28-22(26-18-12-6-2-7-13-18)20(14-8-3-9-15-31)27-24(30)21-19(16-25-23(21)29)17-10-4-1-5-11-17/h1-2,4-7,10-13,19-21,31H,3,8-9,14-16H2,(H,25,29)(H,26,28)(H,27,30)/t19-,20-,21-/m0/s1.
What are the key properties of (3S,4R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
(3S,4R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 3.13, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 71537641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).