[(3-benzamido-2-oxoheptyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate

C21H29N3O5 — CID 88707011

IUPAC[(3-benzamido-2-oxoheptyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCCCCC(NC(=O)c1ccccc1)C(=O)CN(C)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C21H29N3O5/c1-3-4-11-16(23-19(26)15-9-6-5-7-10-15)18(25)14-24(2)21(28)29-20(27)17-12-8-13-22-17/h5-7,9-10,16-17,22H,3-4,8,11-14H2,1-2H3,(H,23,26)/t16?,17-/m0/s1
InChIKeyMFRGBAUPCMJEIY-DJNXLDHESA-N
MW403.48 g/mol
LogP1.89
Rot. Bonds9

About [(3-benzamido-2-oxoheptyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate

[(3-benzamido-2-oxoheptyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88707011) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is [(3-benzamido-2-oxoheptyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(3-benzamido-2-oxoheptyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88707011
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name[(3-benzamido-2-oxoheptyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCCCCC(NC(=O)c1ccccc1)C(=O)CN(C)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C21H29N3O5/c1-3-4-11-16(23-19(26)15-9-6-5-7-10-15)18(25)14-24(2)21(28)29-20(27)17-12-8-13-22-17/h5-7,9-10,16-17,22H,3-4,8,11-14H2,1-2H3,(H,23,26)/t16?,17-/m0/s1
InChIKeyMFRGBAUPCMJEIY-DJNXLDHESA-N
XLogP1.89
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3-benzamido-2-oxoheptyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [(3-benzamido-2-oxoheptyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate (CID 88707011) is [(3-benzamido-2-oxoheptyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [(3-benzamido-2-oxoheptyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [(3-benzamido-2-oxoheptyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate is CCCCC(NC(=O)c1ccccc1)C(=O)CN(C)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [(3-benzamido-2-oxoheptyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is MFRGBAUPCMJEIY-DJNXLDHESA-N. The full InChI is InChI=1S/C21H29N3O5/c1-3-4-11-16(23-19(26)15-9-6-5-7-10-15)18(25)14-24(2)21(28)29-20(27)17-12-8-13-22-17/h5-7,9-10,16-17,22H,3-4,8,11-14H2,1-2H3,(H,23,26)/t16?,17-/m0/s1.
What are the key properties of [(3-benzamido-2-oxoheptyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate?
[(3-benzamido-2-oxoheptyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-benzamido-2-oxoheptyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88707011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).