6-[3-[(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-phenylhexanamide

C28H34N4O5S — CID 146387487

IUPAC6-[3-[(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-phenylhexanamide
SMILESCC(=O)N[C@@H](CSC1CC(=O)N(CCCCCC(=O)Nc2ccccc2)C1=O)C(=O)NCc1ccccc1
InChIInChI=1S/C28H34N4O5S/c1-20(33)30-23(27(36)29-18-21-11-5-2-6-12-21)19-38-24-17-26(35)32(28(24)37)16-10-4-9-15-25(34)31-22-13-7-3-8-14-22/h2-3,5-8,11-14,23-24H,4,9-10,15-19H2,1H3,(H,29,36)(H,30,33)(H,31,34)/t23-,24?/m0/s1
InChIKeyPZPYUZAXILHZOR-UXMRNZNESA-N
MW538.67 g/mol
LogP2.87
Rot. Bonds14

About 6-[3-[(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-phenylhexanamide

6-[3-[(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-phenylhexanamide (PubChem CID 146387487) has the molecular formula C28H34N4O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is 6-[3-[(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-phenylhexanamide.

Molecular Properties

Compound Name6-[3-[(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-phenylhexanamide
PubChem CID146387487
Molecular FormulaC28H34N4O5S
Molecular Weight538.67 g/mol
Exact Mass538.22
IUPAC Name6-[3-[(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-phenylhexanamide
SMILESCC(=O)N[C@@H](CSC1CC(=O)N(CCCCCC(=O)Nc2ccccc2)C1=O)C(=O)NCc1ccccc1
InChIInChI=1S/C28H34N4O5S/c1-20(33)30-23(27(36)29-18-21-11-5-2-6-12-21)19-38-24-17-26(35)32(28(24)37)16-10-4-9-15-25(34)31-22-13-7-3-8-14-22/h2-3,5-8,11-14,23-24H,4,9-10,15-19H2,1H3,(H,29,36)(H,30,33)(H,31,34)/t23-,24?/m0/s1
InChIKeyPZPYUZAXILHZOR-UXMRNZNESA-N
XLogP2.87
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-phenylhexanamide?
The IUPAC name of 6-[3-[(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-phenylhexanamide (CID 146387487) is 6-[3-[(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-phenylhexanamide.
What is the SMILES notation for 6-[3-[(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-phenylhexanamide?
The canonical SMILES for 6-[3-[(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-phenylhexanamide is CC(=O)N[C@@H](CSC1CC(=O)N(CCCCCC(=O)Nc2ccccc2)C1=O)C(=O)NCc1ccccc1.
What is the InChIKey of 6-[3-[(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-phenylhexanamide?
The InChIKey is PZPYUZAXILHZOR-UXMRNZNESA-N. The full InChI is InChI=1S/C28H34N4O5S/c1-20(33)30-23(27(36)29-18-21-11-5-2-6-12-21)19-38-24-17-26(35)32(28(24)37)16-10-4-9-15-25(34)31-22-13-7-3-8-14-22/h2-3,5-8,11-14,23-24H,4,9-10,15-19H2,1H3,(H,29,36)(H,30,33)(H,31,34)/t23-,24?/m0/s1.
What are the key properties of 6-[3-[(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-phenylhexanamide?
6-[3-[(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-phenylhexanamide has a molecular weight of 538.67 g/mol, XLogP of 2.87, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2R)-2-acetamido-3-(benzylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-phenylhexanamide is sourced from PubChem (CID 146387487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).