2-acetamido-5-[[3-[3-[(1-ethylpiperidin-3-yl)methoxy]-3-methylbutoxy]-3-methylbutyl]amino]-5-oxopentanoic acid

C25H47N3O6 — CID 155471888

IUPAC2-acetamido-5-[[3-[3-[(1-ethylpiperidin-3-yl)methoxy]-3-methylbutoxy]-3-methylbutyl]amino]-5-oxopentanoic acid
SMILESCCN1CCCC(COC(C)(C)CCOC(C)(C)CCNC(=O)CCC(NC(C)=O)C(=O)O)C1
InChIInChI=1S/C25H47N3O6/c1-7-28-15-8-9-20(17-28)18-34-25(5,6)13-16-33-24(3,4)12-14-26-22(30)11-10-21(23(31)32)27-19(2)29/h20-21H,7-18H2,1-6H3,(H,26,30)(H,27,29)(H,31,32)
InChIKeyUXJHVMCYDQQBBJ-UHFFFAOYSA-N
MW485.67 g/mol
LogP2.57
Rot. Bonds16

About 2-acetamido-5-[[3-[3-[(1-ethylpiperidin-3-yl)methoxy]-3-methylbutoxy]-3-methylbutyl]amino]-5-oxopentanoic acid

2-acetamido-5-[[3-[3-[(1-ethylpiperidin-3-yl)methoxy]-3-methylbutoxy]-3-methylbutyl]amino]-5-oxopentanoic acid (PubChem CID 155471888) has the molecular formula C25H47N3O6 and a molecular weight of 485.67 g/mol. Its IUPAC name is 2-acetamido-5-[[3-[3-[(1-ethylpiperidin-3-yl)methoxy]-3-methylbutoxy]-3-methylbutyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-acetamido-5-[[3-[3-[(1-ethylpiperidin-3-yl)methoxy]-3-methylbutoxy]-3-methylbutyl]amino]-5-oxopentanoic acid
PubChem CID155471888
Molecular FormulaC25H47N3O6
Molecular Weight485.67 g/mol
Exact Mass485.35
IUPAC Name2-acetamido-5-[[3-[3-[(1-ethylpiperidin-3-yl)methoxy]-3-methylbutoxy]-3-methylbutyl]amino]-5-oxopentanoic acid
SMILESCCN1CCCC(COC(C)(C)CCOC(C)(C)CCNC(=O)CCC(NC(C)=O)C(=O)O)C1
InChIInChI=1S/C25H47N3O6/c1-7-28-15-8-9-20(17-28)18-34-25(5,6)13-16-33-24(3,4)12-14-26-22(30)11-10-21(23(31)32)27-19(2)29/h20-21H,7-18H2,1-6H3,(H,26,30)(H,27,29)(H,31,32)
InChIKeyUXJHVMCYDQQBBJ-UHFFFAOYSA-N
XLogP2.57
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2-(2-methylpropanoylamino)-5-oxopentanoic acid
CID 155574337
2-(methylamino)-5-[2-[2-methyl-4-(2-methyl-4-oxopentan-2-yl)oxybutan-2-yl]oxyethylamino]-5-oxopentanoic acid
CID 176958655
5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid
CID 88944643
2-acetamido-5-(ethylamino)-5-oxopentanoic acid
CID 158833796
2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123522191
(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid
CID 167256422
N-[3-methyl-3-(3-methylbutoxy)butyl]propanamide
CID 147929425
(2S)-2-acetamido-5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 157395276
4-[3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 106588596
(2,5-dioxopyrrolidin-1-yl) 4-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-4-oxobutanoate
CID 88558794
6-[[4-[[1-carboxy-4-[[4-carboxy-1-[2-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxyethylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,4,4-tetramethyl-6-oxohexanoic acid
CID 143937196
2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
CID 123241911

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-[[3-[3-[(1-ethylpiperidin-3-yl)methoxy]-3-methylbutoxy]-3-methylbutyl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-acetamido-5-[[3-[3-[(1-ethylpiperidin-3-yl)methoxy]-3-methylbutoxy]-3-methylbutyl]amino]-5-oxopentanoic acid (CID 155471888) is 2-acetamido-5-[[3-[3-[(1-ethylpiperidin-3-yl)methoxy]-3-methylbutoxy]-3-methylbutyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-acetamido-5-[[3-[3-[(1-ethylpiperidin-3-yl)methoxy]-3-methylbutoxy]-3-methylbutyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-acetamido-5-[[3-[3-[(1-ethylpiperidin-3-yl)methoxy]-3-methylbutoxy]-3-methylbutyl]amino]-5-oxopentanoic acid is CCN1CCCC(COC(C)(C)CCOC(C)(C)CCNC(=O)CCC(NC(C)=O)C(=O)O)C1.
What is the InChIKey of 2-acetamido-5-[[3-[3-[(1-ethylpiperidin-3-yl)methoxy]-3-methylbutoxy]-3-methylbutyl]amino]-5-oxopentanoic acid?
The InChIKey is UXJHVMCYDQQBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N3O6/c1-7-28-15-8-9-20(17-28)18-34-25(5,6)13-16-33-24(3,4)12-14-26-22(30)11-10-21(23(31)32)27-19(2)29/h20-21H,7-18H2,1-6H3,(H,26,30)(H,27,29)(H,31,32).
What are the key properties of 2-acetamido-5-[[3-[3-[(1-ethylpiperidin-3-yl)methoxy]-3-methylbutoxy]-3-methylbutyl]amino]-5-oxopentanoic acid?
2-acetamido-5-[[3-[3-[(1-ethylpiperidin-3-yl)methoxy]-3-methylbutoxy]-3-methylbutyl]amino]-5-oxopentanoic acid has a molecular weight of 485.67 g/mol, XLogP of 2.57, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-[[3-[3-[(1-ethylpiperidin-3-yl)methoxy]-3-methylbutoxy]-3-methylbutyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155471888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).