(2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide

C17H25N3O5 — CID 139443258

IUPAC(2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide
SMILESCC1=CC(=O)N(CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(C)C)C1=O
InChIInChI=1S/C17H25N3O5/c1-9(2)15(23)11(4)19-16(24)12(5)18-13(21)6-7-20-14(22)8-10(3)17(20)25/h8-9,11-12H,6-7H2,1-5H3,(H,18,21)(H,19,24)/t11-,12-/m0/s1
InChIKeyAOZPVGNDXUZFQR-RYUDHWBXSA-N
MW351.40 g/mol
LogP-0.07
Rot. Bonds8

About (2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide

(2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide (PubChem CID 139443258) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide
PubChem CID139443258
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name(2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide
SMILESCC1=CC(=O)N(CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(C)C)C1=O
InChIInChI=1S/C17H25N3O5/c1-9(2)15(23)11(4)19-16(24)12(5)18-13(21)6-7-20-14(22)8-10(3)17(20)25/h8-9,11-12H,6-7H2,1-5H3,(H,18,21)(H,19,24)/t11-,12-/m0/s1
InChIKeyAOZPVGNDXUZFQR-RYUDHWBXSA-N
XLogP-0.07
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide?
The IUPAC name of (2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide (CID 139443258) is (2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide is CC1=CC(=O)N(CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(C)C)C1=O.
What is the InChIKey of (2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide?
The InChIKey is AOZPVGNDXUZFQR-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-9(2)15(23)11(4)19-16(24)12(5)18-13(21)6-7-20-14(22)8-10(3)17(20)25/h8-9,11-12H,6-7H2,1-5H3,(H,18,21)(H,19,24)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide?
(2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide has a molecular weight of 351.40 g/mol, XLogP of -0.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoylamino]-N-[(2S)-4-methyl-3-oxopentan-2-yl]propanamide is sourced from PubChem (CID 139443258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).