2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanyl-N-[4-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]phenyl]acetamide

C26H28N2O4S2 — CID 102420404

IUPAC2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanyl-N-[4-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]phenyl]acetamide
SMILESO=C(CSCCC(=O)C1C=CC=C1)Nc1ccc(NC(=O)CSCCC(=O)C2C=CC=C2)cc1
InChIInChI=1S/C26H28N2O4S2/c29-23(19-5-1-2-6-19)13-15-33-17-25(31)27-21-9-11-22(12-10-21)28-26(32)18-34-16-14-24(30)20-7-3-4-8-20/h1-12,19-20H,13-18H2,(H,27,31)(H,28,32)
InChIKeyNJCDUBTXMYZBJY-UHFFFAOYSA-N
MW496.65 g/mol
LogP4.43
Rot. Bonds14

About 2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanyl-N-[4-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]phenyl]acetamide

2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanyl-N-[4-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]phenyl]acetamide (PubChem CID 102420404) has the molecular formula C26H28N2O4S2 and a molecular weight of 496.65 g/mol. Its IUPAC name is 2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanyl-N-[4-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanyl-N-[4-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]phenyl]acetamide
PubChem CID102420404
Molecular FormulaC26H28N2O4S2
Molecular Weight496.65 g/mol
Exact Mass496.15
IUPAC Name2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanyl-N-[4-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]phenyl]acetamide
SMILESO=C(CSCCC(=O)C1C=CC=C1)Nc1ccc(NC(=O)CSCCC(=O)C2C=CC=C2)cc1
InChIInChI=1S/C26H28N2O4S2/c29-23(19-5-1-2-6-19)13-15-33-17-25(31)27-21-9-11-22(12-10-21)28-26(32)18-34-16-14-24(30)20-7-3-4-8-20/h1-12,19-20H,13-18H2,(H,27,31)(H,28,32)
InChIKeyNJCDUBTXMYZBJY-UHFFFAOYSA-N
XLogP4.43
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanyl-N-[4-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]phenyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]-3-methylbutanoate
CID 102420408
N-(2-aminoethyl)-3-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 39162031
methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
CID 8766355
3-[3-(4-iodoanilino)-3-oxopropyl]sulfanyl-N-(4-iodophenyl)propanamide
CID 4079890
methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785372
4-[[2-(3-amino-3-sulfanylidenepropyl)sulfanylacetyl]amino]benzoic acid
CID 82182158
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
methyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate
CID 9344458
3-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide
CID 86883901
2-[6-[2-(4-anilinoanilino)-2-oxoethyl]sulfanylhexylsulfanyl]-N-(4-anilinophenyl)acetamide
CID 126713457
ethyl 4-[[2-[3-(2,2-dimethylhydrazinyl)-3-oxopropyl]sulfanylacetyl]amino]benzoate
CID 9179647
2-(2-hydroxyethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
CID 43392397

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanyl-N-[4-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]phenyl]acetamide?
The IUPAC name of 2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanyl-N-[4-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]phenyl]acetamide (CID 102420404) is 2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanyl-N-[4-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]phenyl]acetamide.
What is the SMILES notation for 2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanyl-N-[4-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]phenyl]acetamide?
The canonical SMILES for 2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanyl-N-[4-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]phenyl]acetamide is O=C(CSCCC(=O)C1C=CC=C1)Nc1ccc(NC(=O)CSCCC(=O)C2C=CC=C2)cc1.
What is the InChIKey of 2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanyl-N-[4-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]phenyl]acetamide?
The InChIKey is NJCDUBTXMYZBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S2/c29-23(19-5-1-2-6-19)13-15-33-17-25(31)27-21-9-11-22(12-10-21)28-26(32)18-34-16-14-24(30)20-7-3-4-8-20/h1-12,19-20H,13-18H2,(H,27,31)(H,28,32).
What are the key properties of 2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanyl-N-[4-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]phenyl]acetamide?
2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanyl-N-[4-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]phenyl]acetamide has a molecular weight of 496.65 g/mol, XLogP of 4.43, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanyl-N-[4-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]phenyl]acetamide is sourced from PubChem (CID 102420404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).