2-[(3aR,6aS)-3a,6a-bis(hydroxymethyl)-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-(3-phenylsulfanylpropyl)acetamide

C20H30N2O3S — CID 166265620

IUPAC2-[(3aR,6aS)-3a,6a-bis(hydroxymethyl)-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-(3-phenylsulfanylpropyl)acetamide
SMILESO=C(CN1C[C@]2(CO)CCC[C@]2(CO)C1)NCCCSc1ccccc1
InChIInChI=1S/C20H30N2O3S/c23-15-19-8-4-9-20(19,16-24)14-22(13-19)12-18(25)21-10-5-11-26-17-6-2-1-3-7-17/h1-3,6-7,23-24H,4-5,8-16H2,(H,21,25)/t19-,20+
InChIKeyQBOXDSVIYRRIQT-BGYRXZFFSA-N
MW378.54 g/mol
LogP1.74
Rot. Bonds9

About 2-[(3aR,6aS)-3a,6a-bis(hydroxymethyl)-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-(3-phenylsulfanylpropyl)acetamide

2-[(3aR,6aS)-3a,6a-bis(hydroxymethyl)-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-(3-phenylsulfanylpropyl)acetamide (PubChem CID 166265620) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is 2-[(3aR,6aS)-3a,6a-bis(hydroxymethyl)-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-(3-phenylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,6aS)-3a,6a-bis(hydroxymethyl)-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-(3-phenylsulfanylpropyl)acetamide
PubChem CID166265620
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name2-[(3aR,6aS)-3a,6a-bis(hydroxymethyl)-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-(3-phenylsulfanylpropyl)acetamide
SMILESO=C(CN1C[C@]2(CO)CCC[C@]2(CO)C1)NCCCSc1ccccc1
InChIInChI=1S/C20H30N2O3S/c23-15-19-8-4-9-20(19,16-24)14-22(13-19)12-18(25)21-10-5-11-26-17-6-2-1-3-7-17/h1-3,6-7,23-24H,4-5,8-16H2,(H,21,25)/t19-,20+
InChIKeyQBOXDSVIYRRIQT-BGYRXZFFSA-N
XLogP1.74
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-phenylcyclobutane-1-carboxylate
CID 24519998
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide
CID 80717229
2-(5-bromo-2-oxo-1-pyridinyl)-N-(3-phenylsulfanylpropyl)acetamide
CID 37343566
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(3-phenylsulfanylpropyl)propanamide
CID 9206336
N-(6-hydroxyhexyl)-4-phenylsulfanylbutanamide
CID 103919353
2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide
CID 39082370
3-(benzenesulfonamido)-N-(3-phenylsulfanylpropyl)propanamide
CID 24818160
[1-(2-phenylsulfanylethyl)cyclohexyl]methanol
CID 79223958
2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide
CID 9276329
ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate
CID 8544935
4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43239197
2-(3-hydroxypropylsulfanyl)-N-(2-phenylsulfanylethyl)acetamide
CID 66126582

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-3a,6a-bis(hydroxymethyl)-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-(3-phenylsulfanylpropyl)acetamide?
The IUPAC name of 2-[(3aR,6aS)-3a,6a-bis(hydroxymethyl)-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-(3-phenylsulfanylpropyl)acetamide (CID 166265620) is 2-[(3aR,6aS)-3a,6a-bis(hydroxymethyl)-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-(3-phenylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-[(3aR,6aS)-3a,6a-bis(hydroxymethyl)-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-(3-phenylsulfanylpropyl)acetamide?
The canonical SMILES for 2-[(3aR,6aS)-3a,6a-bis(hydroxymethyl)-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-(3-phenylsulfanylpropyl)acetamide is O=C(CN1C[C@]2(CO)CCC[C@]2(CO)C1)NCCCSc1ccccc1.
What is the InChIKey of 2-[(3aR,6aS)-3a,6a-bis(hydroxymethyl)-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-(3-phenylsulfanylpropyl)acetamide?
The InChIKey is QBOXDSVIYRRIQT-BGYRXZFFSA-N. The full InChI is InChI=1S/C20H30N2O3S/c23-15-19-8-4-9-20(19,16-24)14-22(13-19)12-18(25)21-10-5-11-26-17-6-2-1-3-7-17/h1-3,6-7,23-24H,4-5,8-16H2,(H,21,25)/t19-,20+.
What are the key properties of 2-[(3aR,6aS)-3a,6a-bis(hydroxymethyl)-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-(3-phenylsulfanylpropyl)acetamide?
2-[(3aR,6aS)-3a,6a-bis(hydroxymethyl)-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-(3-phenylsulfanylpropyl)acetamide has a molecular weight of 378.54 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-3a,6a-bis(hydroxymethyl)-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-(3-phenylsulfanylpropyl)acetamide is sourced from PubChem (CID 166265620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).