3-(2,5-dioxopyrrol-1-yl)-N-[7-[5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-hydroxy-2,3,3,5-tetramethylhexan-2-yl]oxy-5-hydroxy-2,4,4,6,6-pentamethylheptan-2-yl]propanamide

C36H58N4O9 — CID 144515107

IUPAC3-(2,5-dioxopyrrol-1-yl)-N-[7-[5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-hydroxy-2,3,3,5-tetramethylhexan-2-yl]oxy-5-hydroxy-2,4,4,6,6-pentamethylheptan-2-yl]propanamide
SMILESCC(C)(CC(C)(C)C(O)C(C)(C)COC(C)(C)C(C)(C)C(O)C(C)(C)NC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C36H58N4O9/c1-31(2,21-33(5,6)37-23(41)17-19-39-25(43)13-14-26(39)44)29(47)32(3,4)22-49-36(11,12)34(7,8)30(48)35(9,10)38-24(42)18-20-40-27(45)15-16-28(40)46/h13-16,29-30,47-48H,17-22H2,1-12H3,(H,37,41)(H,38,42)
InChIKeyJWOUENWIDWWHJJ-UHFFFAOYSA-N
MW690.88 g/mol
LogP2.39
Rot. Bonds18

About 3-(2,5-dioxopyrrol-1-yl)-N-[7-[5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-hydroxy-2,3,3,5-tetramethylhexan-2-yl]oxy-5-hydroxy-2,4,4,6,6-pentamethylheptan-2-yl]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[7-[5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-hydroxy-2,3,3,5-tetramethylhexan-2-yl]oxy-5-hydroxy-2,4,4,6,6-pentamethylheptan-2-yl]propanamide (PubChem CID 144515107) has the molecular formula C36H58N4O9 and a molecular weight of 690.88 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[7-[5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-hydroxy-2,3,3,5-tetramethylhexan-2-yl]oxy-5-hydroxy-2,4,4,6,6-pentamethylheptan-2-yl]propanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-N-[7-[5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-hydroxy-2,3,3,5-tetramethylhexan-2-yl]oxy-5-hydroxy-2,4,4,6,6-pentamethylheptan-2-yl]propanamide
PubChem CID144515107
Molecular FormulaC36H58N4O9
Molecular Weight690.88 g/mol
Exact Mass690.42
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-N-[7-[5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-hydroxy-2,3,3,5-tetramethylhexan-2-yl]oxy-5-hydroxy-2,4,4,6,6-pentamethylheptan-2-yl]propanamide
SMILESCC(C)(CC(C)(C)C(O)C(C)(C)COC(C)(C)C(C)(C)C(O)C(C)(C)NC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C36H58N4O9/c1-31(2,21-33(5,6)37-23(41)17-19-39-25(43)13-14-26(39)44)29(47)32(3,4)22-49-36(11,12)34(7,8)30(48)35(9,10)38-24(42)18-20-40-27(45)15-16-28(40)46/h13-16,29-30,47-48H,17-22H2,1-12H3,(H,37,41)(H,38,42)
InChIKeyJWOUENWIDWWHJJ-UHFFFAOYSA-N
XLogP2.39
TPSA182.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.88
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[7-[5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-hydroxy-2,3,3,5-tetramethylhexan-2-yl]oxy-5-hydroxy-2,4,4,6,6-pentamethylheptan-2-yl]propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[7-[5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-hydroxy-2,3,3,5-tetramethylhexan-2-yl]oxy-5-hydroxy-2,4,4,6,6-pentamethylheptan-2-yl]propanamide (CID 144515107) is 3-(2,5-dioxopyrrol-1-yl)-N-[7-[5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-hydroxy-2,3,3,5-tetramethylhexan-2-yl]oxy-5-hydroxy-2,4,4,6,6-pentamethylheptan-2-yl]propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[7-[5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-hydroxy-2,3,3,5-tetramethylhexan-2-yl]oxy-5-hydroxy-2,4,4,6,6-pentamethylheptan-2-yl]propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[7-[5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-hydroxy-2,3,3,5-tetramethylhexan-2-yl]oxy-5-hydroxy-2,4,4,6,6-pentamethylheptan-2-yl]propanamide is CC(C)(CC(C)(C)C(O)C(C)(C)COC(C)(C)C(C)(C)C(O)C(C)(C)NC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[7-[5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-hydroxy-2,3,3,5-tetramethylhexan-2-yl]oxy-5-hydroxy-2,4,4,6,6-pentamethylheptan-2-yl]propanamide?
The InChIKey is JWOUENWIDWWHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58N4O9/c1-31(2,21-33(5,6)37-23(41)17-19-39-25(43)13-14-26(39)44)29(47)32(3,4)22-49-36(11,12)34(7,8)30(48)35(9,10)38-24(42)18-20-40-27(45)15-16-28(40)46/h13-16,29-30,47-48H,17-22H2,1-12H3,(H,37,41)(H,38,42).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[7-[5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-hydroxy-2,3,3,5-tetramethylhexan-2-yl]oxy-5-hydroxy-2,4,4,6,6-pentamethylheptan-2-yl]propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-[7-[5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-hydroxy-2,3,3,5-tetramethylhexan-2-yl]oxy-5-hydroxy-2,4,4,6,6-pentamethylheptan-2-yl]propanamide has a molecular weight of 690.88 g/mol, XLogP of 2.39, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-N-[7-[5-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-hydroxy-2,3,3,5-tetramethylhexan-2-yl]oxy-5-hydroxy-2,4,4,6,6-pentamethylheptan-2-yl]propanamide is sourced from PubChem (CID 144515107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).