tert-butyl (4S,5S)-4,5-bis[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazolidine-1-carboxylate

C26H34N2O7 — CID 122394928

IUPACtert-butyl (4S,5S)-4,5-bis[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazolidine-1-carboxylate
SMILESCOc1cc(C[C@@H]2NC(=O)N(C(=O)OC(C)(C)C)[C@H]2Cc2cc(OC)cc(OC)c2)cc(OC)c1
InChIInChI=1S/C26H34N2O7/c1-26(2,3)35-25(30)28-23(13-17-10-20(33-6)15-21(11-17)34-7)22(27-24(28)29)12-16-8-18(31-4)14-19(9-16)32-5/h8-11,14-15,22-23H,12-13H2,1-7H3,(H,27,29)/t22-,23-/m0/s1
InChIKeyYHTWJQWRWVVREI-GOTSBHOMSA-N
MW486.57 g/mol
LogP4.20
Rot. Bonds8

About tert-butyl (4S,5S)-4,5-bis[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazolidine-1-carboxylate

tert-butyl (4S,5S)-4,5-bis[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazolidine-1-carboxylate (PubChem CID 122394928) has the molecular formula C26H34N2O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4,5-bis[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4,5-bis[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazolidine-1-carboxylate
PubChem CID122394928
Molecular FormulaC26H34N2O7
Molecular Weight486.57 g/mol
Exact Mass486.24
IUPAC Nametert-butyl (4S,5S)-4,5-bis[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazolidine-1-carboxylate
SMILESCOc1cc(C[C@@H]2NC(=O)N(C(=O)OC(C)(C)C)[C@H]2Cc2cc(OC)cc(OC)c2)cc(OC)c1
InChIInChI=1S/C26H34N2O7/c1-26(2,3)35-25(30)28-23(13-17-10-20(33-6)15-21(11-17)34-7)22(27-24(28)29)12-16-8-18(31-4)14-19(9-16)32-5/h8-11,14-15,22-23H,12-13H2,1-7H3,(H,27,29)/t22-,23-/m0/s1
InChIKeyYHTWJQWRWVVREI-GOTSBHOMSA-N
XLogP4.20
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4,5-bis[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4,5-bis[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazolidine-1-carboxylate (CID 122394928) is tert-butyl (4S,5S)-4,5-bis[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4,5-bis[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4,5-bis[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazolidine-1-carboxylate is COc1cc(C[C@@H]2NC(=O)N(C(=O)OC(C)(C)C)[C@H]2Cc2cc(OC)cc(OC)c2)cc(OC)c1.
What is the InChIKey of tert-butyl (4S,5S)-4,5-bis[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazolidine-1-carboxylate?
The InChIKey is YHTWJQWRWVVREI-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H34N2O7/c1-26(2,3)35-25(30)28-23(13-17-10-20(33-6)15-21(11-17)34-7)22(27-24(28)29)12-16-8-18(31-4)14-19(9-16)32-5/h8-11,14-15,22-23H,12-13H2,1-7H3,(H,27,29)/t22-,23-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4,5-bis[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazolidine-1-carboxylate?
tert-butyl (4S,5S)-4,5-bis[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazolidine-1-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4,5-bis[(3,5-dimethoxyphenyl)methyl]-2-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 122394928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).