ethyl 2-[[2-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]acetyl]amino]acetate

C19H34N6O4 — CID 11181493

IUPACethyl 2-[[2-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CNC(=O)CCCN(CCN)CCn1nc(C)cc1C
InChIInChI=1S/C19H34N6O4/c1-4-29-19(28)14-22-18(27)13-21-17(26)6-5-8-24(9-7-20)10-11-25-16(3)12-15(2)23-25/h12H,4-11,13-14,20H2,1-3H3,(H,21,26)(H,22,27)
InChIKeyYPXXFSGMPLSXPB-UHFFFAOYSA-N
MW410.52 g/mol
LogP-0.66
Rot. Bonds14

About ethyl 2-[[2-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]acetyl]amino]acetate

ethyl 2-[[2-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]acetyl]amino]acetate (PubChem CID 11181493) has the molecular formula C19H34N6O4 and a molecular weight of 410.52 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]acetyl]amino]acetate
PubChem CID11181493
Molecular FormulaC19H34N6O4
Molecular Weight410.52 g/mol
Exact Mass410.26
IUPAC Nameethyl 2-[[2-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CNC(=O)CCCN(CCN)CCn1nc(C)cc1C
InChIInChI=1S/C19H34N6O4/c1-4-29-19(28)14-22-18(27)13-21-17(26)6-5-8-24(9-7-20)10-11-25-16(3)12-15(2)23-25/h12H,4-11,13-14,20H2,1-3H3,(H,21,26)(H,22,27)
InChIKeyYPXXFSGMPLSXPB-UHFFFAOYSA-N
XLogP-0.66
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]acetyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetate
CID 115571558
ethyl 2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]acetate
CID 129359467
6-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]hexanamide
CID 115597233
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pentanamide
CID 71782926
(2S)-2-amino-N-[6-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]hexyl]-5-(diaminomethylideneamino)pentanamide
CID 177396933
2-[[4-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-4-oxobutyl]-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]acetic acid
CID 102261610
4-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001106
5-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methylpentanamide
CID 114536632
2-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]acetamide
CID 82110482
ethyl N-[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]-N-methylcarbamate
CID 51081607
ethyl 2-(pentanoylamino)acetate
CID 4279931
N-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]acetamide
CID 115573473

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]acetyl]amino]acetate (CID 11181493) is ethyl 2-[[2-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]acetyl]amino]acetate is CCOC(=O)CNC(=O)CNC(=O)CCCN(CCN)CCn1nc(C)cc1C.
What is the InChIKey of ethyl 2-[[2-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]acetyl]amino]acetate?
The InChIKey is YPXXFSGMPLSXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O4/c1-4-29-19(28)14-22-18(27)13-21-17(26)6-5-8-24(9-7-20)10-11-25-16(3)12-15(2)23-25/h12H,4-11,13-14,20H2,1-3H3,(H,21,26)(H,22,27).
What are the key properties of ethyl 2-[[2-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]acetyl]amino]acetate?
ethyl 2-[[2-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]acetyl]amino]acetate has a molecular weight of 410.52 g/mol, XLogP of -0.66, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[2-aminoethyl-[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino]butanoylamino]acetyl]amino]acetate is sourced from PubChem (CID 11181493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).