[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidin-3-yl] acetate

C20H37N3O7 — CID 166733073

IUPAC[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidin-3-yl] acetate
SMILESCNCCOCCOCCOCC(=O)N1CC(OC(C)=O)CC1C(=O)NCC(C)C
InChIInChI=1S/C20H37N3O7/c1-15(2)12-22-20(26)18-11-17(30-16(3)24)13-23(18)19(25)14-29-10-9-28-8-7-27-6-5-21-4/h15,17-18,21H,5-14H2,1-4H3,(H,22,26)
InChIKeyKADMWMHUXIKNFI-UHFFFAOYSA-N
MW431.53 g/mol
LogP-0.44
Rot. Bonds15

About [1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidin-3-yl] acetate

[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidin-3-yl] acetate (PubChem CID 166733073) has the molecular formula C20H37N3O7 and a molecular weight of 431.53 g/mol. Its IUPAC name is [1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidin-3-yl] acetate
PubChem CID166733073
Molecular FormulaC20H37N3O7
Molecular Weight431.53 g/mol
Exact Mass431.26
IUPAC Name[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidin-3-yl] acetate
SMILESCNCCOCCOCCOCC(=O)N1CC(OC(C)=O)CC1C(=O)NCC(C)C
InChIInChI=1S/C20H37N3O7/c1-15(2)12-22-20(26)18-11-17(30-16(3)24)13-23(18)19(25)14-29-10-9-28-8-7-27-6-5-21-4/h15,17-18,21H,5-14H2,1-4H3,(H,22,26)
InChIKeyKADMWMHUXIKNFI-UHFFFAOYSA-N
XLogP-0.44
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Destruxin B
CID 11124817
Homodestruxin B
CID 13890766
Unii-7R6CR62kfe
CID 428373
NCGC00386076-01_C19H33N3O5_2,8-Diisobutyl-5-methyl-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-tetrone
CID 45359193
Trichodestruxin C
CID 156580995
Roseocardin
CID 9916863
Ac-Ala-Ala-Pro-Ala-OAla-OEt
CID 90677668
Ac-Pro-Ala-Pro-Ala-OAla-OEt
CID 90677669
(3R,10R,13S,16S,19S)-3-isobutyl-13-isopropyl-10,11,14-trimethyl-16-[(1S)-1-methylpropyl]-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 73444
cyclo[N(Me)Ala-bAla-OLeu-Pro-Ile-N(Me)Val]
CID 23306078
Desmethyldestruxin B2
CID 44575684
CID 44575687
CID 44575687

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidin-3-yl] acetate?
The IUPAC name of [1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidin-3-yl] acetate (CID 166733073) is [1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidin-3-yl] acetate.
What is the SMILES notation for [1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidin-3-yl] acetate?
The canonical SMILES for [1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidin-3-yl] acetate is CNCCOCCOCCOCC(=O)N1CC(OC(C)=O)CC1C(=O)NCC(C)C.
What is the InChIKey of [1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidin-3-yl] acetate?
The InChIKey is KADMWMHUXIKNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O7/c1-15(2)12-22-20(26)18-11-17(30-16(3)24)13-23(18)19(25)14-29-10-9-28-8-7-27-6-5-21-4/h15,17-18,21H,5-14H2,1-4H3,(H,22,26).
What are the key properties of [1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidin-3-yl] acetate?
[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidin-3-yl] acetate has a molecular weight of 431.53 g/mol, XLogP of -0.44, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]acetyl]-5-(2-methylpropylcarbamoyl)pyrrolidin-3-yl] acetate is sourced from PubChem (CID 166733073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).