2-[2-[1-(2,4-dimethyloctanoyl)pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid

C27H47NO7 — CID 74423114

IUPAC2-[2-[1-(2,4-dimethyloctanoyl)pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid
SMILESCCCCC(C)CC(C)C(=O)N1CCCC1C(=O)OC(C(=O)OC(C(=O)O)C(C)CC)C(C)CC
InChIInChI=1S/C27H47NO7/c1-8-11-13-17(4)16-20(7)24(29)28-15-12-14-21(28)26(32)35-23(19(6)10-3)27(33)34-22(25(30)31)18(5)9-2/h17-23H,8-16H2,1-7H3,(H,30,31)
InChIKeyLWUJNFXMOSWRGO-UHFFFAOYSA-N
MW497.67 g/mol
LogP4.83
Rot. Bonds15

About 2-[2-[1-(2,4-dimethyloctanoyl)pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid

2-[2-[1-(2,4-dimethyloctanoyl)pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid (PubChem CID 74423114) has the molecular formula C27H47NO7 and a molecular weight of 497.67 g/mol. Its IUPAC name is 2-[2-[1-(2,4-dimethyloctanoyl)pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[1-(2,4-dimethyloctanoyl)pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid
PubChem CID74423114
Molecular FormulaC27H47NO7
Molecular Weight497.67 g/mol
Exact Mass497.34
IUPAC Name2-[2-[1-(2,4-dimethyloctanoyl)pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid
SMILESCCCCC(C)CC(C)C(=O)N1CCCC1C(=O)OC(C(=O)OC(C(=O)O)C(C)CC)C(C)CC
InChIInChI=1S/C27H47NO7/c1-8-11-13-17(4)16-20(7)24(29)28-15-12-14-21(28)26(32)35-23(19(6)10-3)27(33)34-22(25(30)31)18(5)9-2/h17-23H,8-16H2,1-7H3,(H,30,31)
InChIKeyLWUJNFXMOSWRGO-UHFFFAOYSA-N
XLogP4.83
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2,4-dimethyloctanoyl)pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid?
The IUPAC name of 2-[2-[1-(2,4-dimethyloctanoyl)pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid (CID 74423114) is 2-[2-[1-(2,4-dimethyloctanoyl)pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid.
What is the SMILES notation for 2-[2-[1-(2,4-dimethyloctanoyl)pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid?
The canonical SMILES for 2-[2-[1-(2,4-dimethyloctanoyl)pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid is CCCCC(C)CC(C)C(=O)N1CCCC1C(=O)OC(C(=O)OC(C(=O)O)C(C)CC)C(C)CC.
What is the InChIKey of 2-[2-[1-(2,4-dimethyloctanoyl)pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid?
The InChIKey is LWUJNFXMOSWRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO7/c1-8-11-13-17(4)16-20(7)24(29)28-15-12-14-21(28)26(32)35-23(19(6)10-3)27(33)34-22(25(30)31)18(5)9-2/h17-23H,8-16H2,1-7H3,(H,30,31).
What are the key properties of 2-[2-[1-(2,4-dimethyloctanoyl)pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid?
2-[2-[1-(2,4-dimethyloctanoyl)pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid has a molecular weight of 497.67 g/mol, XLogP of 4.83, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2,4-dimethyloctanoyl)pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid is sourced from PubChem (CID 74423114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).