(2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,N,3-trimethylbutanamide

C17H28N4O4 — CID 166830126

IUPAC(2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,N,3-trimethylbutanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C(C)C)N(C)N1C(=O)C=CC1=O)C(=O)N(C)C
InChIInChI=1S/C17H28N4O4/c1-10(2)14(17(25)19(5)6)18-16(24)15(11(3)4)20(7)21-12(22)8-9-13(21)23/h8-11,14-15H,1-7H3,(H,18,24)/t14-,15-/m0/s1
InChIKeyUYNYXWMBSCGUEN-GJZGRUSLSA-N
MW352.44 g/mol
LogP0.01
Rot. Bonds7

About (2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,N,3-trimethylbutanamide

(2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,N,3-trimethylbutanamide (PubChem CID 166830126) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,N,3-trimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,N,3-trimethylbutanamide
PubChem CID166830126
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name(2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,N,3-trimethylbutanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C(C)C)N(C)N1C(=O)C=CC1=O)C(=O)N(C)C
InChIInChI=1S/C17H28N4O4/c1-10(2)14(17(25)19(5)6)18-16(24)15(11(3)4)20(7)21-12(22)8-9-13(21)23/h8-11,14-15H,1-7H3,(H,18,24)/t14-,15-/m0/s1
InChIKeyUYNYXWMBSCGUEN-GJZGRUSLSA-N
XLogP0.01
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 50.01
H-Bond Donors ≤ 51
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-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,N,3-trimethylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,N,3-trimethylbutanamide (CID 166830126) is (2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,N,3-trimethylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,N,3-trimethylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,N,3-trimethylbutanamide is CC(C)[C@H](NC(=O)[C@H](C(C)C)N(C)N1C(=O)C=CC1=O)C(=O)N(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,N,3-trimethylbutanamide?
The InChIKey is UYNYXWMBSCGUEN-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-10(2)14(17(25)19(5)6)18-16(24)15(11(3)4)20(7)21-12(22)8-9-13(21)23/h8-11,14-15H,1-7H3,(H,18,24)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,N,3-trimethylbutanamide?
(2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,N,3-trimethylbutanamide has a molecular weight of 352.44 g/mol, XLogP of 0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,N,3-trimethylbutanamide is sourced from PubChem (CID 166830126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).