2-[3-[5-[3-[2-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2-oxoethoxy]propoxy]pentoxy]propoxy]acetamide

C21H39N3O8 — CID 170022286

IUPAC2-[3-[5-[3-[2-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2-oxoethoxy]propoxy]pentoxy]propoxy]acetamide
SMILESNC(=O)COCCCOCCCCCOCCCOCC(=O)NCC(=O)N1CCC(O)C1
InChIInChI=1S/C21H39N3O8/c22-19(26)16-31-12-4-10-29-8-2-1-3-9-30-11-5-13-32-17-20(27)23-14-21(28)24-7-6-18(25)15-24/h18,25H,1-17H2,(H2,22,26)(H,23,27)
InChIKeyMJIPKCNJNLDOII-UHFFFAOYSA-N
MW461.56 g/mol
LogP-0.80
Rot. Bonds20

About 2-[3-[5-[3-[2-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2-oxoethoxy]propoxy]pentoxy]propoxy]acetamide

2-[3-[5-[3-[2-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2-oxoethoxy]propoxy]pentoxy]propoxy]acetamide (PubChem CID 170022286) has the molecular formula C21H39N3O8 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[3-[5-[3-[2-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2-oxoethoxy]propoxy]pentoxy]propoxy]acetamide.

Molecular Properties

Compound Name2-[3-[5-[3-[2-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2-oxoethoxy]propoxy]pentoxy]propoxy]acetamide
PubChem CID170022286
Molecular FormulaC21H39N3O8
Molecular Weight461.56 g/mol
Exact Mass461.27
IUPAC Name2-[3-[5-[3-[2-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2-oxoethoxy]propoxy]pentoxy]propoxy]acetamide
SMILESNC(=O)COCCCOCCCCCOCCCOCC(=O)NCC(=O)N1CCC(O)C1
InChIInChI=1S/C21H39N3O8/c22-19(26)16-31-12-4-10-29-8-2-1-3-9-30-11-5-13-32-17-20(27)23-14-21(28)24-7-6-18(25)15-24/h18,25H,1-17H2,(H2,22,26)(H,23,27)
InChIKeyMJIPKCNJNLDOII-UHFFFAOYSA-N
XLogP-0.80
TPSA149.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]acetamide
CID 62917262
N-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 66291157
2-[2-[2-[2-[[(2S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
CID 146244253
1-(3-hydroxypyrrolidin-1-yl)-2-(propylamino)ethanone
CID 62943798
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 107217441
2-[3-[2-[[2-[3-[2-[[2-[3-[2-[[2-[2-(2-hydrazinylethoxy)ethoxy]acetyl]amino]ethoxy]propoxy]acetyl]amino]ethoxy]propoxy]acetyl]amino]ethoxy]propoxy]acetamide
CID 123291674
ethane;ethyl 3-hydroxypyrrolidine-1-carboxylate
CID 162757554
2-(cyclopentylamino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 94896155
1-cyano-N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]cyclopropane-1-carboxamide
CID 178063015
2-[5-(2-piperidin-1-ylethoxy)pentoxy]acetamide
CID 142368425
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone
CID 103745543
3-ethoxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66291781

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[3-[2-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2-oxoethoxy]propoxy]pentoxy]propoxy]acetamide?
The IUPAC name of 2-[3-[5-[3-[2-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2-oxoethoxy]propoxy]pentoxy]propoxy]acetamide (CID 170022286) is 2-[3-[5-[3-[2-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2-oxoethoxy]propoxy]pentoxy]propoxy]acetamide.
What is the SMILES notation for 2-[3-[5-[3-[2-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2-oxoethoxy]propoxy]pentoxy]propoxy]acetamide?
The canonical SMILES for 2-[3-[5-[3-[2-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2-oxoethoxy]propoxy]pentoxy]propoxy]acetamide is NC(=O)COCCCOCCCCCOCCCOCC(=O)NCC(=O)N1CCC(O)C1.
What is the InChIKey of 2-[3-[5-[3-[2-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2-oxoethoxy]propoxy]pentoxy]propoxy]acetamide?
The InChIKey is MJIPKCNJNLDOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O8/c22-19(26)16-31-12-4-10-29-8-2-1-3-9-30-11-5-13-32-17-20(27)23-14-21(28)24-7-6-18(25)15-24/h18,25H,1-17H2,(H2,22,26)(H,23,27).
What are the key properties of 2-[3-[5-[3-[2-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2-oxoethoxy]propoxy]pentoxy]propoxy]acetamide?
2-[3-[5-[3-[2-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2-oxoethoxy]propoxy]pentoxy]propoxy]acetamide has a molecular weight of 461.56 g/mol, XLogP of -0.80, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[3-[2-[[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]amino]-2-oxoethoxy]propoxy]pentoxy]propoxy]acetamide is sourced from PubChem (CID 170022286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).