(4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid

C18H25N3O7 — CID 155245358

IUPAC(4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C18H25N3O7/c1-10(2)17(27)11(3)19-18(28)12(4-7-16(25)26)20-13(22)8-9-21-14(23)5-6-15(21)24/h5-6,10-12H,4,7-9H2,1-3H3,(H,19,28)(H,20,22)(H,25,26)/t11-,12-/m0/s1
InChIKeyQGZCNBLDPYQNFU-RYUDHWBXSA-N
MW395.41 g/mol
LogP-0.62
Rot. Bonds11

About (4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 155245358) has the molecular formula C18H25N3O7 and a molecular weight of 395.41 g/mol. Its IUPAC name is (4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID155245358
Molecular FormulaC18H25N3O7
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Name(4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C18H25N3O7/c1-10(2)17(27)11(3)19-18(28)12(4-7-16(25)26)20-13(22)8-9-21-14(23)5-6-15(21)24/h5-6,10-12H,4,7-9H2,1-3H3,(H,19,28)(H,20,22)(H,25,26)/t11-,12-/m0/s1
InChIKeyQGZCNBLDPYQNFU-RYUDHWBXSA-N
XLogP-0.62
TPSA149.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[5-(carboxymethylamino)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]acetic acid;methane
CID 162192189
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
4-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
CID 146181329
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid
CID 142750404
(2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide
CID 139443258
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750
(4S)-5-[4-(acetyloxymethyl)anilino]-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 175618127
2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-(2-oxopropyl)propanamide
CID 129198548
(2S)-2-[[(2S)-2-[[(2S,3S)-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]propanoyl]amino]propanoic acid
CID 162720753
(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoic acid
CID 169179364
(2S)-6-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 69465675
(2R)-2-[[(2R)-2-amino-5-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-5-oxopentanoyl]amino]pentanedioic acid
CID 137489718

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 155245358) is (4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC(C)C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of (4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is QGZCNBLDPYQNFU-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H25N3O7/c1-10(2)17(27)11(3)19-18(28)12(4-7-16(25)26)20-13(22)8-9-21-14(23)5-6-15(21)24/h5-6,10-12H,4,7-9H2,1-3H3,(H,19,28)(H,20,22)(H,25,26)/t11-,12-/m0/s1.
What are the key properties of (4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 395.41 g/mol, XLogP of -0.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-[[(2S)-4-methyl-3-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155245358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).