4-anilino-2,3-bis[(2R)-4-benzyl-3,6-dioxopiperazin-2-yl]-4-oxobutanoic acid

C32H31N5O7 — CID 68989843

IUPAC4-anilino-2,3-bis[(2R)-4-benzyl-3,6-dioxopiperazin-2-yl]-4-oxobutanoic acid
SMILESO=C1CN(Cc2ccccc2)C(=O)[C@@H](C(C(=O)O)C(C(=O)Nc2ccccc2)[C@H]2NC(=O)CN(Cc3ccccc3)C2=O)N1
InChIInChI=1S/C32H31N5O7/c38-23-18-36(16-20-10-4-1-5-11-20)30(41)27(34-23)25(29(40)33-22-14-8-3-9-15-22)26(32(43)44)28-31(42)37(19-24(39)35-28)17-21-12-6-2-7-13-21/h1-15,25-28H,16-19H2,(H,33,40)(H,34,38)(H,35,39)(H,43,44)/t25?,26?,27-,28-/m1/s1
InChIKeyTVMVOBZQOYPVDX-XQOSCOKLSA-N
MW597.63 g/mol
LogP1.00
Rot. Bonds10

About 4-anilino-2,3-bis[(2R)-4-benzyl-3,6-dioxopiperazin-2-yl]-4-oxobutanoic acid

4-anilino-2,3-bis[(2R)-4-benzyl-3,6-dioxopiperazin-2-yl]-4-oxobutanoic acid (PubChem CID 68989843) has the molecular formula C32H31N5O7 and a molecular weight of 597.63 g/mol. Its IUPAC name is 4-anilino-2,3-bis[(2R)-4-benzyl-3,6-dioxopiperazin-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-anilino-2,3-bis[(2R)-4-benzyl-3,6-dioxopiperazin-2-yl]-4-oxobutanoic acid
PubChem CID68989843
Molecular FormulaC32H31N5O7
Molecular Weight597.63 g/mol
Exact Mass597.22
IUPAC Name4-anilino-2,3-bis[(2R)-4-benzyl-3,6-dioxopiperazin-2-yl]-4-oxobutanoic acid
SMILESO=C1CN(Cc2ccccc2)C(=O)[C@@H](C(C(=O)O)C(C(=O)Nc2ccccc2)[C@H]2NC(=O)CN(Cc3ccccc3)C2=O)N1
InChIInChI=1S/C32H31N5O7/c38-23-18-36(16-20-10-4-1-5-11-20)30(41)27(34-23)25(29(40)33-22-14-8-3-9-15-22)26(32(43)44)28-31(42)37(19-24(39)35-28)17-21-12-6-2-7-13-21/h1-15,25-28H,16-19H2,(H,33,40)(H,34,38)(H,35,39)(H,43,44)/t25?,26?,27-,28-/m1/s1
InChIKeyTVMVOBZQOYPVDX-XQOSCOKLSA-N
XLogP1.00
TPSA165.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.63
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-2,3-bis[(2R)-4-benzyl-3,6-dioxopiperazin-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-anilino-2,3-bis[(2R)-4-benzyl-3,6-dioxopiperazin-2-yl]-4-oxobutanoic acid (CID 68989843) is 4-anilino-2,3-bis[(2R)-4-benzyl-3,6-dioxopiperazin-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-anilino-2,3-bis[(2R)-4-benzyl-3,6-dioxopiperazin-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-anilino-2,3-bis[(2R)-4-benzyl-3,6-dioxopiperazin-2-yl]-4-oxobutanoic acid is O=C1CN(Cc2ccccc2)C(=O)[C@@H](C(C(=O)O)C(C(=O)Nc2ccccc2)[C@H]2NC(=O)CN(Cc3ccccc3)C2=O)N1.
What is the InChIKey of 4-anilino-2,3-bis[(2R)-4-benzyl-3,6-dioxopiperazin-2-yl]-4-oxobutanoic acid?
The InChIKey is TVMVOBZQOYPVDX-XQOSCOKLSA-N. The full InChI is InChI=1S/C32H31N5O7/c38-23-18-36(16-20-10-4-1-5-11-20)30(41)27(34-23)25(29(40)33-22-14-8-3-9-15-22)26(32(43)44)28-31(42)37(19-24(39)35-28)17-21-12-6-2-7-13-21/h1-15,25-28H,16-19H2,(H,33,40)(H,34,38)(H,35,39)(H,43,44)/t25?,26?,27-,28-/m1/s1.
What are the key properties of 4-anilino-2,3-bis[(2R)-4-benzyl-3,6-dioxopiperazin-2-yl]-4-oxobutanoic acid?
4-anilino-2,3-bis[(2R)-4-benzyl-3,6-dioxopiperazin-2-yl]-4-oxobutanoic acid has a molecular weight of 597.63 g/mol, XLogP of 1.00, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-2,3-bis[(2R)-4-benzyl-3,6-dioxopiperazin-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 68989843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).