diethyl (2S)-2-[[2-[[2-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]carbamoyl]phenyl]diselanyl]benzoyl]amino]pentanedioate

C32H40N2O10Se2 — CID 127042578

IUPACdiethyl (2S)-2-[[2-[[2-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]carbamoyl]phenyl]diselanyl]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C32H40N2O10Se2/c1-5-41-27(35)19-17-23(31(39)43-7-3)33-29(37)21-13-9-11-15-25(21)45-46-26-16-12-10-14-22(26)30(38)34-24(32(40)44-8-4)18-20-28(36)42-6-2/h9-16,23-24H,5-8,17-20H2,1-4H3,(H,33,37)(H,34,38)/t23-,24-/m0/s1
InChIKeyZEGUMUROWNCXOW-ZEQRLZLVSA-N
MW770.60 g/mol
LogP0.97
Rot. Bonds19

About diethyl (2S)-2-[[2-[[2-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]carbamoyl]phenyl]diselanyl]benzoyl]amino]pentanedioate

diethyl (2S)-2-[[2-[[2-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]carbamoyl]phenyl]diselanyl]benzoyl]amino]pentanedioate (PubChem CID 127042578) has the molecular formula C32H40N2O10Se2 and a molecular weight of 770.60 g/mol. Its IUPAC name is diethyl (2S)-2-[[2-[[2-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]carbamoyl]phenyl]diselanyl]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[2-[[2-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]carbamoyl]phenyl]diselanyl]benzoyl]amino]pentanedioate
PubChem CID127042578
Molecular FormulaC32H40N2O10Se2
Molecular Weight770.60 g/mol
Exact Mass772.10
IUPAC Namediethyl (2S)-2-[[2-[[2-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]carbamoyl]phenyl]diselanyl]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C32H40N2O10Se2/c1-5-41-27(35)19-17-23(31(39)43-7-3)33-29(37)21-13-9-11-15-25(21)45-46-26-16-12-10-14-22(26)30(38)34-24(32(40)44-8-4)18-20-28(36)42-6-2/h9-16,23-24H,5-8,17-20H2,1-4H3,(H,33,37)(H,34,38)/t23-,24-/m0/s1
InChIKeyZEGUMUROWNCXOW-ZEQRLZLVSA-N
XLogP0.97
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500770.60
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[2-[[2-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]carbamoyl]phenyl]diselanyl]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[2-[[2-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]carbamoyl]phenyl]diselanyl]benzoyl]amino]pentanedioate (CID 127042578) is diethyl (2S)-2-[[2-[[2-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]carbamoyl]phenyl]diselanyl]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[2-[[2-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]carbamoyl]phenyl]diselanyl]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[2-[[2-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]carbamoyl]phenyl]diselanyl]benzoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccccc1[Se][Se]c1ccccc1C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[2-[[2-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]carbamoyl]phenyl]diselanyl]benzoyl]amino]pentanedioate?
The InChIKey is ZEGUMUROWNCXOW-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H40N2O10Se2/c1-5-41-27(35)19-17-23(31(39)43-7-3)33-29(37)21-13-9-11-15-25(21)45-46-26-16-12-10-14-22(26)30(38)34-24(32(40)44-8-4)18-20-28(36)42-6-2/h9-16,23-24H,5-8,17-20H2,1-4H3,(H,33,37)(H,34,38)/t23-,24-/m0/s1.
What are the key properties of diethyl (2S)-2-[[2-[[2-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]carbamoyl]phenyl]diselanyl]benzoyl]amino]pentanedioate?
diethyl (2S)-2-[[2-[[2-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]carbamoyl]phenyl]diselanyl]benzoyl]amino]pentanedioate has a molecular weight of 770.60 g/mol, XLogP of 0.97, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[2-[[2-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]carbamoyl]phenyl]diselanyl]benzoyl]amino]pentanedioate is sourced from PubChem (CID 127042578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).