(3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione

C26H30N4O4+2 — CID 6962996

IUPAC(3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)C[C@H]([NH+]3CC[NH+]([C@H]4CC(=O)N(c5cccc(C)c5)C4=O)CC3)C2=O)c1
InChIInChI=1S/C26H28N4O4/c1-17-5-3-7-19(13-17)29-23(31)15-21(25(29)33)27-9-11-28(12-10-27)22-16-24(32)30(26(22)34)20-8-4-6-18(2)14-20/h3-8,13-14,21-22H,9-12,15-16H2,1-2H3/p+2/t21-,22-/m0/s1
InChIKeyAPZFCKMSCKNMFJ-VXKWHMMOSA-P
MW462.55 g/mol
LogP-0.95
Rot. Bonds4

About (3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione

(3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione (PubChem CID 6962996) has the molecular formula C26H30N4O4+2 and a molecular weight of 462.55 g/mol. Its IUPAC name is (3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
PubChem CID6962996
Molecular FormulaC26H30N4O4+2
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name(3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)C[C@H]([NH+]3CC[NH+]([C@H]4CC(=O)N(c5cccc(C)c5)C4=O)CC3)C2=O)c1
InChIInChI=1S/C26H28N4O4/c1-17-5-3-7-19(13-17)29-23(31)15-21(25(29)33)27-9-11-28(12-10-27)22-16-24(32)30(26(22)34)20-8-4-6-18(2)14-20/h3-8,13-14,21-22H,9-12,15-16H2,1-2H3/p+2/t21-,22-/m0/s1
InChIKeyAPZFCKMSCKNMFJ-VXKWHMMOSA-P
XLogP-0.95
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(3-methylphenyl)-3-[4-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 9499712
(3S)-1-(3-methylphenyl)-3-[4-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 8000632
1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 4068506
(3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 7376192
(3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 7190918
(3R)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6959814
(3R)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 6988133
1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 4743399
(3S)-1-(3-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6944442
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922165
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
(3R)-1-(3,5-dichlorophenyl)-3-[4-[(3S)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6982522

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione (CID 6962996) is (3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione is Cc1cccc(N2C(=O)C[C@H]([NH+]3CC[NH+]([C@H]4CC(=O)N(c5cccc(C)c5)C4=O)CC3)C2=O)c1.
What is the InChIKey of (3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is APZFCKMSCKNMFJ-VXKWHMMOSA-P. The full InChI is InChI=1S/C26H28N4O4/c1-17-5-3-7-19(13-17)29-23(31)15-21(25(29)33)27-9-11-28(12-10-27)22-16-24(32)30(26(22)34)20-8-4-6-18(2)14-20/h3-8,13-14,21-22H,9-12,15-16H2,1-2H3/p+2/t21-,22-/m0/s1.
What are the key properties of (3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 462.55 g/mol, XLogP of -0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 6962996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).