(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid

C21H31N3O7 — CID 121313354

IUPAC(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid
SMILESCC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C21H31N3O7/c1-13(2)20(21(31)22-15(14(3)25)8-11-19(29)30)23-16(26)7-5-4-6-12-24-17(27)9-10-18(24)28/h9-10,13,15,20H,4-8,11-12H2,1-3H3,(H,22,31)(H,23,26)(H,29,30)/t15-,20-/m0/s1
InChIKeyQIKKAYXBUBEHSB-YWZLYKJASA-N
MW437.49 g/mol
LogP0.55
Rot. Bonds14

About (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid

(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid (PubChem CID 121313354) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid
PubChem CID121313354
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Name(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid
SMILESCC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C21H31N3O7/c1-13(2)20(21(31)22-15(14(3)25)8-11-19(29)30)23-16(26)7-5-4-6-12-24-17(27)9-10-18(24)28/h9-10,13,15,20H,4-8,11-12H2,1-3H3,(H,22,31)(H,23,26)(H,29,30)/t15-,20-/m0/s1
InChIKeyQIKKAYXBUBEHSB-YWZLYKJASA-N
XLogP0.55
TPSA149.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid 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-(2,5-Dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 23079593
6-(2,5-Dioxopyrrol-1-yl)-2-(methanidylamino)-5-oxohexanoic acid;vanadium
CID 57884642
(S)-2-((S)-2-(6-(2,5-dioxo-2H-pyrrol-1(5H)-yl)hexanamido)-3-methylbutanamido)propanoic acid
CID 67452206
2-[[2-[6-(2,5-Dioxopyrrol-1-yl)hexanoylamino]-3-methyl-butanoyl]amino]propanoic acid
CID 67452208
(2R)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid
CID 67452549
2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid
CID 68231163
2-[Carboxymethyl(ethyl)amino]-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 122418743
tert-butyl (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxohexanoate
CID 126571632
(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoic acid
CID 129060301
(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 129177894
(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-5-oxohexanoic acid
CID 132202157
(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 132202158

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid (CID 121313354) is (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid is CC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid?
The InChIKey is QIKKAYXBUBEHSB-YWZLYKJASA-N. The full InChI is InChI=1S/C21H31N3O7/c1-13(2)20(21(31)22-15(14(3)25)8-11-19(29)30)23-16(26)7-5-4-6-12-24-17(27)9-10-18(24)28/h9-10,13,15,20H,4-8,11-12H2,1-3H3,(H,22,31)(H,23,26)(H,29,30)/t15-,20-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid?
(4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid has a molecular weight of 437.49 g/mol, XLogP of 0.55, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 121313354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).