(2R)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid

C25H30N2O5S — CID 70104187

IUPAC(2R)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid
SMILESCN1C(=O)N(CCC[C@H](CC(=O)c2ccc3c4c(sc3c2)CCCC4)C(=O)O)C(=O)C1(C)C
InChIInChI=1S/C25H30N2O5S/c1-25(2)23(31)27(24(32)26(25)3)12-6-7-16(22(29)30)13-19(28)15-10-11-18-17-8-4-5-9-20(17)33-21(18)14-15/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,29,30)/t16-/m1/s1
InChIKeyBCHLUGGGVDCXIF-MRXNPFEDSA-N
MW470.59 g/mol
LogP4.51
Rot. Bonds8

About (2R)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid

(2R)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid (PubChem CID 70104187) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is (2R)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid
PubChem CID70104187
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Name(2R)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid
SMILESCN1C(=O)N(CCC[C@H](CC(=O)c2ccc3c4c(sc3c2)CCCC4)C(=O)O)C(=O)C1(C)C
InChIInChI=1S/C25H30N2O5S/c1-25(2)23(31)27(24(32)26(25)3)12-6-7-16(22(29)30)13-19(28)15-10-11-18-17-8-4-5-9-20(17)33-21(18)14-15/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,29,30)/t16-/m1/s1
InChIKeyBCHLUGGGVDCXIF-MRXNPFEDSA-N
XLogP4.51
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid?
The IUPAC name of (2R)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid (CID 70104187) is (2R)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid.
What is the SMILES notation for (2R)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid?
The canonical SMILES for (2R)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid is CN1C(=O)N(CCC[C@H](CC(=O)c2ccc3c4c(sc3c2)CCCC4)C(=O)O)C(=O)C1(C)C.
What is the InChIKey of (2R)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid?
The InChIKey is BCHLUGGGVDCXIF-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-25(2)23(31)27(24(32)26(25)3)12-6-7-16(22(29)30)13-19(28)15-10-11-18-17-8-4-5-9-20(17)33-21(18)14-15/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,29,30)/t16-/m1/s1.
What are the key properties of (2R)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid?
(2R)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid has a molecular weight of 470.59 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzothiophen-3-yl)ethyl]-5-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid is sourced from PubChem (CID 70104187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).