ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate

C19H35N5O5 — CID 155783384

IUPACethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)NC1CCN(C(=O)CNC(=O)C(CC(C)C)NC)CC1
InChIInChI=1S/C19H35N5O5/c1-5-29-19(28)16(20)18(27)23-13-6-8-24(9-7-13)15(25)11-22-17(26)14(21-4)10-12(2)3/h12-14,16,21H,5-11,20H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyUEOQVGSGJBBLBH-UHFFFAOYSA-N
MW413.52 g/mol
LogP-1.27
Rot. Bonds10

About ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate

ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate (PubChem CID 155783384) has the molecular formula C19H35N5O5 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate
PubChem CID155783384
Molecular FormulaC19H35N5O5
Molecular Weight413.52 g/mol
Exact Mass413.26
IUPAC Nameethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)NC1CCN(C(=O)CNC(=O)C(CC(C)C)NC)CC1
InChIInChI=1S/C19H35N5O5/c1-5-29-19(28)16(20)18(27)23-13-6-8-24(9-7-13)15(25)11-22-17(26)14(21-4)10-12(2)3/h12-14,16,21H,5-11,20H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyUEOQVGSGJBBLBH-UHFFFAOYSA-N
XLogP-1.27
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate with MolForge

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Related Compounds

(2S)-N-cyclopropyl-4-methyl-2-(methylamino)pentanamide
CID 163408446
(2S)-N-cyclohexyl-4-methyl-2-(methylamino)pentanamide
CID 163408456
ethyl 4-[[(2S)-2-aminopentanoyl]amino]piperidine-1-carboxylate
CID 93255529
ethyl 4-[2-(cyclopropylcarbamoylamino)acetyl]piperazine-1-carboxylate
CID 110305640
(2S)-N-cyclohexyl-4-methyl-2-(methylamino)pentanamide;hydrochloride
CID 163408455
ethyl 4-[[(2S)-2-aminobutanoyl]amino]piperidine-1-carboxylate
CID 79025288
ethyl N-(1-butanoylpiperidin-4-yl)carbamate
CID 110819279
ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate
CID 103693309
N-[1-(2-amino-4-methylpentanoyl)piperidin-4-yl]-2-methylpropanamide
CID 60947774
2-amino-N-[1-(2-methoxyacetyl)piperidin-4-yl]propanamide
CID 43711839
N-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-2-methylpropanamide
CID 61164143
N-ethyl-4-methyl-2-(methylamino)pentanamide
CID 155260519

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate (CID 155783384) is ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate is CCOC(=O)C(N)C(=O)NC1CCN(C(=O)CNC(=O)C(CC(C)C)NC)CC1.
What is the InChIKey of ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate?
The InChIKey is UEOQVGSGJBBLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O5/c1-5-29-19(28)16(20)18(27)23-13-6-8-24(9-7-13)15(25)11-22-17(26)14(21-4)10-12(2)3/h12-14,16,21H,5-11,20H2,1-4H3,(H,22,26)(H,23,27).
What are the key properties of ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate?
ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate has a molecular weight of 413.52 g/mol, XLogP of -1.27, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[[1-[2-[[4-methyl-2-(methylamino)pentanoyl]amino]acetyl]piperidin-4-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 155783384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).