2-amino-4-methyl-N-[2-[2-[2-[4-(2-methylprop-2-enoylamino)butylamino]-2-oxoethoxy]ethoxy]ethyl]pentanamide

C20H38N4O5 — CID 163793163

IUPAC2-amino-4-methyl-N-[2-[2-[2-[4-(2-methylprop-2-enoylamino)butylamino]-2-oxoethoxy]ethoxy]ethyl]pentanamide
SMILESC=C(C)C(=O)NCCCCNC(=O)COCCOCCNC(=O)C(N)CC(C)C
InChIInChI=1S/C20H38N4O5/c1-15(2)13-17(21)20(27)24-9-10-28-11-12-29-14-18(25)22-7-5-6-8-23-19(26)16(3)4/h15,17H,3,5-14,21H2,1-2,4H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyMYOUPBJNNOPZDO-UHFFFAOYSA-N
MW414.55 g/mol
LogP0.10
Rot. Bonds17

About 2-amino-4-methyl-N-[2-[2-[2-[4-(2-methylprop-2-enoylamino)butylamino]-2-oxoethoxy]ethoxy]ethyl]pentanamide

2-amino-4-methyl-N-[2-[2-[2-[4-(2-methylprop-2-enoylamino)butylamino]-2-oxoethoxy]ethoxy]ethyl]pentanamide (PubChem CID 163793163) has the molecular formula C20H38N4O5 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-amino-4-methyl-N-[2-[2-[2-[4-(2-methylprop-2-enoylamino)butylamino]-2-oxoethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

Compound Name2-amino-4-methyl-N-[2-[2-[2-[4-(2-methylprop-2-enoylamino)butylamino]-2-oxoethoxy]ethoxy]ethyl]pentanamide
PubChem CID163793163
Molecular FormulaC20H38N4O5
Molecular Weight414.55 g/mol
Exact Mass414.28
IUPAC Name2-amino-4-methyl-N-[2-[2-[2-[4-(2-methylprop-2-enoylamino)butylamino]-2-oxoethoxy]ethoxy]ethyl]pentanamide
SMILESC=C(C)C(=O)NCCCCNC(=O)COCCOCCNC(=O)C(N)CC(C)C
InChIInChI=1S/C20H38N4O5/c1-15(2)13-17(21)20(27)24-9-10-28-11-12-29-14-18(25)22-7-5-6-8-23-19(26)16(3)4/h15,17H,3,5-14,21H2,1-2,4H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyMYOUPBJNNOPZDO-UHFFFAOYSA-N
XLogP0.10
TPSA131.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[2-(2-methoxyethoxy)ethyl]-4-methylpentanamide
CID 104903353
(2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid
CID 134198402
4-methyl-N-[1-[[4-methyl-1-[2-[2-[2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[2-[[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]acetyl]amino]propanoylamino]pentanamide
CID 123351572
(2R)-2-amino-4-methyl-N-[2-(2-methylpropoxy)ethyl]pentanamide
CID 104904081
N-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxo-6-phosphanylhexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]propanamide
CID 144843670
(2S)-2-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-4-methylpentanamide;hydrochloride
CID 119695009
(2S)-2-amino-4-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]pentanamide
CID 119803206
N-[(5S)-5-aminohexyl]-2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide
CID 172551422
2-amino-N-(3-methoxypropyl)-4-methylpentanamide
CID 22170060
2-methyl-N-[2-(2-methylpropoxy)ethyl]prop-2-enamide
CID 22336753
(2S)-2-amino-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-hydrazinyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 142518789
2-methyl-N-[2-[2-[2-[[2-(phosphanylamino)oxyacetyl]amino]ethoxy]ethoxy]ethyl]prop-2-enamide
CID 144887822

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-N-[2-[2-[2-[4-(2-methylprop-2-enoylamino)butylamino]-2-oxoethoxy]ethoxy]ethyl]pentanamide?
The IUPAC name of 2-amino-4-methyl-N-[2-[2-[2-[4-(2-methylprop-2-enoylamino)butylamino]-2-oxoethoxy]ethoxy]ethyl]pentanamide (CID 163793163) is 2-amino-4-methyl-N-[2-[2-[2-[4-(2-methylprop-2-enoylamino)butylamino]-2-oxoethoxy]ethoxy]ethyl]pentanamide.
What is the SMILES notation for 2-amino-4-methyl-N-[2-[2-[2-[4-(2-methylprop-2-enoylamino)butylamino]-2-oxoethoxy]ethoxy]ethyl]pentanamide?
The canonical SMILES for 2-amino-4-methyl-N-[2-[2-[2-[4-(2-methylprop-2-enoylamino)butylamino]-2-oxoethoxy]ethoxy]ethyl]pentanamide is C=C(C)C(=O)NCCCCNC(=O)COCCOCCNC(=O)C(N)CC(C)C.
What is the InChIKey of 2-amino-4-methyl-N-[2-[2-[2-[4-(2-methylprop-2-enoylamino)butylamino]-2-oxoethoxy]ethoxy]ethyl]pentanamide?
The InChIKey is MYOUPBJNNOPZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O5/c1-15(2)13-17(21)20(27)24-9-10-28-11-12-29-14-18(25)22-7-5-6-8-23-19(26)16(3)4/h15,17H,3,5-14,21H2,1-2,4H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of 2-amino-4-methyl-N-[2-[2-[2-[4-(2-methylprop-2-enoylamino)butylamino]-2-oxoethoxy]ethoxy]ethyl]pentanamide?
2-amino-4-methyl-N-[2-[2-[2-[4-(2-methylprop-2-enoylamino)butylamino]-2-oxoethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 414.55 g/mol, XLogP of 0.10, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-N-[2-[2-[2-[4-(2-methylprop-2-enoylamino)butylamino]-2-oxoethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 163793163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).