[3-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-(2-methylpropylcarbamoyl)cyclopentyl] pyrrolidine-2-carboxylate

C30H54N4O8 — CID 167191825

IUPAC[3-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-(2-methylpropylcarbamoyl)cyclopentyl] pyrrolidine-2-carboxylate
SMILESCNCCOCCOCCOCC(=O)NC(C(=O)C1CC(OC(=O)C2CCCN2)CC1C(=O)NCC(C)C)C(C)(C)C
InChIInChI=1S/C30H54N4O8/c1-20(2)18-33-28(37)23-17-21(42-29(38)24-8-7-9-32-24)16-22(23)26(36)27(30(3,4)5)34-25(35)19-41-15-14-40-13-12-39-11-10-31-6/h20-24,27,31-32H,7-19H2,1-6H3,(H,33,37)(H,34,35)
InChIKeyZUFIOUZXFLJRIL-UHFFFAOYSA-N
MW598.78 g/mol
LogP0.82
Rot. Bonds19

About [3-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-(2-methylpropylcarbamoyl)cyclopentyl] pyrrolidine-2-carboxylate

[3-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-(2-methylpropylcarbamoyl)cyclopentyl] pyrrolidine-2-carboxylate (PubChem CID 167191825) has the molecular formula C30H54N4O8 and a molecular weight of 598.78 g/mol. Its IUPAC name is [3-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-(2-methylpropylcarbamoyl)cyclopentyl] pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[3-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-(2-methylpropylcarbamoyl)cyclopentyl] pyrrolidine-2-carboxylate
PubChem CID167191825
Molecular FormulaC30H54N4O8
Molecular Weight598.78 g/mol
Exact Mass598.39
IUPAC Name[3-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-(2-methylpropylcarbamoyl)cyclopentyl] pyrrolidine-2-carboxylate
SMILESCNCCOCCOCCOCC(=O)NC(C(=O)C1CC(OC(=O)C2CCCN2)CC1C(=O)NCC(C)C)C(C)(C)C
InChIInChI=1S/C30H54N4O8/c1-20(2)18-33-28(37)23-17-21(42-29(38)24-8-7-9-32-24)16-22(23)26(36)27(30(3,4)5)34-25(35)19-41-15-14-40-13-12-39-11-10-31-6/h20-24,27,31-32H,7-19H2,1-6H3,(H,33,37)(H,34,35)
InChIKeyZUFIOUZXFLJRIL-UHFFFAOYSA-N
XLogP0.82
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.78
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[2-[2-(methylamino)ethoxy]ethoxy]-N-(2-methylpropyl)acetamide
CID 153390370
[1-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl] acetate
CID 166733523
(2S)-N-[2-(2-methylpropylamino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 103796173
N-(2,3-dimethylbutyl)pyrrolidine-2-carboxamide
CID 64597278
[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidin-3-yl] acetate
CID 166733073
N-(2-methylpropyl)-1-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]acetyl]-4-(1-pyrrolidin-2-ylethoxy)pyrrolidine-2-carboxamide
CID 161338755
N-(2,2-dimethoxyethyl)pyrrolidine-2-carboxamide
CID 61275078
(2R)-N-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxamide
CID 104901055
N-(2-ethoxyethyl)pyrrolidine-2-carboxamide
CID 43591374
N-[4-(2-methoxyethoxy)butyl]pyrrolidine-2-carboxamide
CID 115626529
N-(7-methyloctyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119263597
(2S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 102282932

Frequently Asked Questions

What is the IUPAC name of [3-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-(2-methylpropylcarbamoyl)cyclopentyl] pyrrolidine-2-carboxylate?
The IUPAC name of [3-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-(2-methylpropylcarbamoyl)cyclopentyl] pyrrolidine-2-carboxylate (CID 167191825) is [3-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-(2-methylpropylcarbamoyl)cyclopentyl] pyrrolidine-2-carboxylate.
What is the SMILES notation for [3-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-(2-methylpropylcarbamoyl)cyclopentyl] pyrrolidine-2-carboxylate?
The canonical SMILES for [3-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-(2-methylpropylcarbamoyl)cyclopentyl] pyrrolidine-2-carboxylate is CNCCOCCOCCOCC(=O)NC(C(=O)C1CC(OC(=O)C2CCCN2)CC1C(=O)NCC(C)C)C(C)(C)C.
What is the InChIKey of [3-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-(2-methylpropylcarbamoyl)cyclopentyl] pyrrolidine-2-carboxylate?
The InChIKey is ZUFIOUZXFLJRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N4O8/c1-20(2)18-33-28(37)23-17-21(42-29(38)24-8-7-9-32-24)16-22(23)26(36)27(30(3,4)5)34-25(35)19-41-15-14-40-13-12-39-11-10-31-6/h20-24,27,31-32H,7-19H2,1-6H3,(H,33,37)(H,34,35).
What are the key properties of [3-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-(2-methylpropylcarbamoyl)cyclopentyl] pyrrolidine-2-carboxylate?
[3-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-(2-methylpropylcarbamoyl)cyclopentyl] pyrrolidine-2-carboxylate has a molecular weight of 598.78 g/mol, XLogP of 0.82, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,3-dimethyl-2-[[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-(2-methylpropylcarbamoyl)cyclopentyl] pyrrolidine-2-carboxylate is sourced from PubChem (CID 167191825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).