(5-methyl-2-propan-2-ylcyclohexyl) 2-amino-5-[[4-amino-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]diselanyl]benzoate

C34H48N2O4Se2 — CID 170519195

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-amino-5-[[4-amino-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]diselanyl]benzoate
SMILESCC1CCC(C(C)C)C(OC(=O)c2cc([Se][Se]c3ccc(N)c(C(=O)OC4CC(C)CCC4C(C)C)c3)ccc2N)C1
InChIInChI=1S/C34H48N2O4Se2/c1-19(2)25-11-7-21(5)15-31(25)39-33(37)27-17-23(9-13-29(27)35)41-42-24-10-14-30(36)28(18-24)34(38)40-32-16-22(6)8-12-26(32)20(3)4/h9-10,13-14,17-22,25-26,31-32H,7-8,11-12,15-16,35-36H2,1-6H3
InChIKeyJSNSEARAINNNSC-UHFFFAOYSA-N
MW706.69 g/mol
LogP5.36
Rot. Bonds9

About (5-methyl-2-propan-2-ylcyclohexyl) 2-amino-5-[[4-amino-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]diselanyl]benzoate

(5-methyl-2-propan-2-ylcyclohexyl) 2-amino-5-[[4-amino-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]diselanyl]benzoate (PubChem CID 170519195) has the molecular formula C34H48N2O4Se2 and a molecular weight of 706.69 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-amino-5-[[4-amino-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]diselanyl]benzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-amino-5-[[4-amino-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]diselanyl]benzoate
PubChem CID170519195
Molecular FormulaC34H48N2O4Se2
Molecular Weight706.69 g/mol
Exact Mass708.19
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-amino-5-[[4-amino-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]diselanyl]benzoate
SMILESCC1CCC(C(C)C)C(OC(=O)c2cc([Se][Se]c3ccc(N)c(C(=O)OC4CC(C)CCC4C(C)C)c3)ccc2N)C1
InChIInChI=1S/C34H48N2O4Se2/c1-19(2)25-11-7-21(5)15-31(25)39-33(37)27-17-23(9-13-29(27)35)41-42-24-10-14-30(36)28(18-24)34(38)40-32-16-22(6)8-12-26(32)20(3)4/h9-10,13-14,17-22,25-26,31-32H,7-8,11-12,15-16,35-36H2,1-6H3
InChIKeyJSNSEARAINNNSC-UHFFFAOYSA-N
XLogP5.36
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.69
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-amino-5-[[4-amino-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]diselanyl]benzoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-amino-5-[[4-amino-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]diselanyl]benzoate (CID 170519195) is (5-methyl-2-propan-2-ylcyclohexyl) 2-amino-5-[[4-amino-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]diselanyl]benzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-amino-5-[[4-amino-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]diselanyl]benzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-amino-5-[[4-amino-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]diselanyl]benzoate is CC1CCC(C(C)C)C(OC(=O)c2cc([Se][Se]c3ccc(N)c(C(=O)OC4CC(C)CCC4C(C)C)c3)ccc2N)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-amino-5-[[4-amino-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]diselanyl]benzoate?
The InChIKey is JSNSEARAINNNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O4Se2/c1-19(2)25-11-7-21(5)15-31(25)39-33(37)27-17-23(9-13-29(27)35)41-42-24-10-14-30(36)28(18-24)34(38)40-32-16-22(6)8-12-26(32)20(3)4/h9-10,13-14,17-22,25-26,31-32H,7-8,11-12,15-16,35-36H2,1-6H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-amino-5-[[4-amino-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]diselanyl]benzoate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-amino-5-[[4-amino-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]diselanyl]benzoate has a molecular weight of 706.69 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-amino-5-[[4-amino-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl]diselanyl]benzoate is sourced from PubChem (CID 170519195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).