(2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid

C17H22N4O8 — CID 158301814

IUPAC(2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](CC(=O)[C@H](C)NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C17H22N4O8/c1-8(16(27)20-10(17(28)29)6-12(18)23)5-11(22)9(2)19-13(24)7-21-14(25)3-4-15(21)26/h3-4,8-10H,5-7H2,1-2H3,(H2,18,23)(H,19,24)(H,20,27)(H,28,29)/t8-,9+,10+/m1/s1
InChIKeyGMOWMPHZRCZXNG-UTLUCORTSA-N
MW410.38 g/mol
LogP-2.54
Rot. Bonds11

About (2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid (PubChem CID 158301814) has the molecular formula C17H22N4O8 and a molecular weight of 410.38 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid
PubChem CID158301814
Molecular FormulaC17H22N4O8
Molecular Weight410.38 g/mol
Exact Mass410.14
IUPAC Name(2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](CC(=O)[C@H](C)NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C17H22N4O8/c1-8(16(27)20-10(17(28)29)6-12(18)23)5-11(22)9(2)19-13(24)7-21-14(25)3-4-15(21)26/h3-4,8-10H,5-7H2,1-2H3,(H2,18,23)(H,19,24)(H,20,27)(H,28,29)/t8-,9+,10+/m1/s1
InChIKeyGMOWMPHZRCZXNG-UTLUCORTSA-N
XLogP-2.54
TPSA193.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 5-2.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-4-oxobutanoic acid
CID 175377937
4-amino-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 130469407
6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 176610853
2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 155586146
(2R)-6-amino-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 140938922
(2R)-4-amino-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-oxobutanoic acid
CID 95048788
(2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide
CID 158338551
2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
CID 164901946
4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid
CID 79202743
4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 61156639
(2R)-4-amino-2-(2-methylpentanoylamino)-4-oxobutanoic acid
CID 107821489
(2S)-4-amino-4-oxo-2-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanoic acid
CID 161284454

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid (CID 158301814) is (2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid is C[C@H](CC(=O)[C@H](C)NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid?
The InChIKey is GMOWMPHZRCZXNG-UTLUCORTSA-N. The full InChI is InChI=1S/C17H22N4O8/c1-8(16(27)20-10(17(28)29)6-12(18)23)5-11(22)9(2)19-13(24)7-21-14(25)3-4-15(21)26/h3-4,8-10H,5-7H2,1-2H3,(H2,18,23)(H,19,24)(H,20,27)(H,28,29)/t8-,9+,10+/m1/s1.
What are the key properties of (2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 410.38 g/mol, XLogP of -2.54, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2-methyl-4-oxohexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 158301814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).