(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-(ethylamino)-2-oxoethyl]-3-methylpentanamide

C20H32N4O5 — CID 156842098

IUPAC(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-(ethylamino)-2-oxoethyl]-3-methylpentanamide
SMILESCCNC(=O)CNC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)CC
InChIInChI=1S/C20H32N4O5/c1-4-14(3)19(20(29)22-13-16(26)21-5-2)23-15(25)9-7-6-8-12-24-17(27)10-11-18(24)28/h10-11,14,19H,4-9,12-13H2,1-3H3,(H,21,26)(H,22,29)(H,23,25)/t14?,19-/m0/s1
InChIKeyVKHBGCWVIJRWQM-PKDNWHCCSA-N
MW408.50 g/mol
LogP0.25
Rot. Bonds13

About (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-(ethylamino)-2-oxoethyl]-3-methylpentanamide

(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-(ethylamino)-2-oxoethyl]-3-methylpentanamide (PubChem CID 156842098) has the molecular formula C20H32N4O5 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-(ethylamino)-2-oxoethyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-(ethylamino)-2-oxoethyl]-3-methylpentanamide
PubChem CID156842098
Molecular FormulaC20H32N4O5
Molecular Weight408.50 g/mol
Exact Mass408.24
IUPAC Name(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-(ethylamino)-2-oxoethyl]-3-methylpentanamide
SMILESCCNC(=O)CNC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)CC
InChIInChI=1S/C20H32N4O5/c1-4-14(3)19(20(29)22-13-16(26)21-5-2)23-15(25)9-7-6-8-12-24-17(27)10-11-18(24)28/h10-11,14,19H,4-9,12-13H2,1-3H3,(H,21,26)(H,22,29)(H,23,25)/t14?,19-/m0/s1
InChIKeyVKHBGCWVIJRWQM-PKDNWHCCSA-N
XLogP0.25
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-(ethylamino)-2-oxoethyl]-3-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 156842075
5-(2,5-dioxopyrrol-1-yl)-N-ethylpentanamide;ethane
CID 145076729
6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]hexanamide
CID 122490998
(2S,3S)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N,N'-bis[2-[2-[2-[2-[3-oxo-3-[2-[2-[2-[2-[3-oxo-3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide
CID 175923577
6-[6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoylamino]-N-ethylhexanamide
CID 18724284
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate
CID 144752527
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-3-methyl-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 171416840
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide
CID 155702299
6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 176556019
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide
CID 167299308
6-(2,5-dioxopyrrol-1-yl)-N-[3-hydroxy-1-oxo-1-(2-oxopropylamino)propan-2-yl]hexanamide
CID 129198430

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-(ethylamino)-2-oxoethyl]-3-methylpentanamide?
The IUPAC name of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-(ethylamino)-2-oxoethyl]-3-methylpentanamide (CID 156842098) is (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-(ethylamino)-2-oxoethyl]-3-methylpentanamide.
What is the SMILES notation for (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-(ethylamino)-2-oxoethyl]-3-methylpentanamide?
The canonical SMILES for (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-(ethylamino)-2-oxoethyl]-3-methylpentanamide is CCNC(=O)CNC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)CC.
What is the InChIKey of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-(ethylamino)-2-oxoethyl]-3-methylpentanamide?
The InChIKey is VKHBGCWVIJRWQM-PKDNWHCCSA-N. The full InChI is InChI=1S/C20H32N4O5/c1-4-14(3)19(20(29)22-13-16(26)21-5-2)23-15(25)9-7-6-8-12-24-17(27)10-11-18(24)28/h10-11,14,19H,4-9,12-13H2,1-3H3,(H,21,26)(H,22,29)(H,23,25)/t14?,19-/m0/s1.
What are the key properties of (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-(ethylamino)-2-oxoethyl]-3-methylpentanamide?
(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-(ethylamino)-2-oxoethyl]-3-methylpentanamide has a molecular weight of 408.50 g/mol, XLogP of 0.25, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[2-(ethylamino)-2-oxoethyl]-3-methylpentanamide is sourced from PubChem (CID 156842098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).