(3R)-3-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-methylamino]methyl]pyrrolidine-1-carboxylic acid

C25H34N6O5 — CID 170159986

IUPAC(3R)-3-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-methylamino]methyl]pyrrolidine-1-carboxylic acid
SMILESCN(C[C@H]1CCN(C(=O)O)C1)C1CCN(c2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C25H34N6O5/c1-27(14-16-7-10-30(15-16)25(35)36)17-8-11-29(12-9-17)18-3-4-19-21(13-18)28(2)24(34)31(19)20-5-6-22(32)26-23(20)33/h3-4,13,16-17,20H,5-12,14-15H2,1-2H3,(H,35,36)(H,26,32,33)/t16-,20?/m1/s1
InChIKeyLEKVGQSPFFGQHE-QRIPLOBPSA-N
MW498.58 g/mol
LogP1.22
Rot. Bonds5

About (3R)-3-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-methylamino]methyl]pyrrolidine-1-carboxylic acid

(3R)-3-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-methylamino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 170159986) has the molecular formula C25H34N6O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is (3R)-3-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-methylamino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-methylamino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID170159986
Molecular FormulaC25H34N6O5
Molecular Weight498.58 g/mol
Exact Mass498.26
IUPAC Name(3R)-3-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-methylamino]methyl]pyrrolidine-1-carboxylic acid
SMILESCN(C[C@H]1CCN(C(=O)O)C1)C1CCN(c2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CC1
InChIInChI=1S/C25H34N6O5/c1-27(14-16-7-10-30(15-16)25(35)36)17-8-11-29(12-9-17)18-3-4-19-21(13-18)28(2)24(34)31(19)20-5-6-22(32)26-23(20)33/h3-4,13,16-17,20H,5-12,14-15H2,1-2H3,(H,35,36)(H,26,32,33)/t16-,20?/m1/s1
InChIKeyLEKVGQSPFFGQHE-QRIPLOBPSA-N
XLogP1.22
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R)-3-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-methylamino]methyl]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid
CID 166549761
3-[5-[(3S)-3-ethylpyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170262272
3-[3-methyl-2-oxo-5-(4-phosphanylpiperidin-1-yl)benzimidazol-1-yl]piperidine-2,6-dione
CID 176963119
(3R)-3-(3-methyl-2-oxo-5-piperazin-1-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 170706486
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazine-1-carboxylate
CID 155438203
3-[5-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176963150
1-(cyclobutylmethyl)piperazine;3-[5-(4-hydroxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176963113
3-[3-methyl-2-oxo-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 175889645
3-[3-methyl-5-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 175889814
3-[5-[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 171748459
1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperidine-4-carbaldehyde
CID 166461525
2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
CID 166747796

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-methylamino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-methylamino]methyl]pyrrolidine-1-carboxylic acid (CID 170159986) is (3R)-3-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-methylamino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-methylamino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-methylamino]methyl]pyrrolidine-1-carboxylic acid is CN(C[C@H]1CCN(C(=O)O)C1)C1CCN(c2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CC1.
What is the InChIKey of (3R)-3-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-methylamino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is LEKVGQSPFFGQHE-QRIPLOBPSA-N. The full InChI is InChI=1S/C25H34N6O5/c1-27(14-16-7-10-30(15-16)25(35)36)17-8-11-29(12-9-17)18-3-4-19-21(13-18)28(2)24(34)31(19)20-5-6-22(32)26-23(20)33/h3-4,13,16-17,20H,5-12,14-15H2,1-2H3,(H,35,36)(H,26,32,33)/t16-,20?/m1/s1.
What are the key properties of (3R)-3-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-methylamino]methyl]pyrrolidine-1-carboxylic acid?
(3R)-3-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-methylamino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 498.58 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-methylamino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170159986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).