methyl (2S)-1-[2-[[2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]phenyl]diselanyl]benzoyl]pyrrolidine-2-carboxylate

C26H28N2O6Se2 — CID 127042878

IUPACmethyl (2S)-1-[2-[[2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]phenyl]diselanyl]benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C26H28N2O6Se2/c1-33-25(31)19-11-7-15-27(19)23(29)17-9-3-5-13-21(17)35-36-22-14-6-4-10-18(22)24(30)28-16-8-12-20(28)26(32)34-2/h3-6,9-10,13-14,19-20H,7-8,11-12,15-16H2,1-2H3/t19-,20-/m0/s1
InChIKeyAZYSMUGLMWKKHU-PMACEKPBSA-N
MW622.44 g/mol
LogP0.52
Rot. Bonds7

About methyl (2S)-1-[2-[[2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]phenyl]diselanyl]benzoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-[[2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]phenyl]diselanyl]benzoyl]pyrrolidine-2-carboxylate (PubChem CID 127042878) has the molecular formula C26H28N2O6Se2 and a molecular weight of 622.44 g/mol. Its IUPAC name is methyl (2S)-1-[2-[[2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]phenyl]diselanyl]benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[[2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]phenyl]diselanyl]benzoyl]pyrrolidine-2-carboxylate
PubChem CID127042878
Molecular FormulaC26H28N2O6Se2
Molecular Weight622.44 g/mol
Exact Mass624.03
IUPAC Namemethyl (2S)-1-[2-[[2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]phenyl]diselanyl]benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C26H28N2O6Se2/c1-33-25(31)19-11-7-15-27(19)23(29)17-9-3-5-13-21(17)35-36-22-14-6-4-10-18(22)24(30)28-16-8-12-20(28)26(32)34-2/h3-6,9-10,13-14,19-20H,7-8,11-12,15-16H2,1-2H3/t19-,20-/m0/s1
InChIKeyAZYSMUGLMWKKHU-PMACEKPBSA-N
XLogP0.52
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.44
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[[2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]phenyl]diselanyl]benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[[2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]phenyl]diselanyl]benzoyl]pyrrolidine-2-carboxylate (CID 127042878) is methyl (2S)-1-[2-[[2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]phenyl]diselanyl]benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[[2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]phenyl]diselanyl]benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[[2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]phenyl]diselanyl]benzoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)N1CCC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-[2-[[2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]phenyl]diselanyl]benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is AZYSMUGLMWKKHU-PMACEKPBSA-N. The full InChI is InChI=1S/C26H28N2O6Se2/c1-33-25(31)19-11-7-15-27(19)23(29)17-9-3-5-13-21(17)35-36-22-14-6-4-10-18(22)24(30)28-16-8-12-20(28)26(32)34-2/h3-6,9-10,13-14,19-20H,7-8,11-12,15-16H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of methyl (2S)-1-[2-[[2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]phenyl]diselanyl]benzoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[[2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]phenyl]diselanyl]benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 622.44 g/mol, XLogP of 0.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[[2-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]phenyl]diselanyl]benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 127042878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).