(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-iodophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one

C41H48I2N2O7 — CID 10605844

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-iodophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
SMILESCOCCOCO[C@@H]1[C@@H](OCOCCOC)[C@@H](Cc2ccccc2)N(Cc2cccc(I)c2)C(=O)N(Cc2cccc(I)c2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C41H48I2N2O7/c1-47-19-21-49-29-51-39-37(25-31-11-5-3-6-12-31)44(27-33-15-9-17-35(42)23-33)41(46)45(28-34-16-10-18-36(43)24-34)38(26-32-13-7-4-8-14-32)40(39)52-30-50-22-20-48-2/h3-18,23-24,37-40H,19-22,25-30H2,1-2H3/t37-,38-,39+,40+/m1/s1
InChIKeyYEVJTZDDRLIZPR-WESAGZJESA-N
MW934.65 g/mol
LogP7.57
Rot. Bonds20

About (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-iodophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-iodophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one (PubChem CID 10605844) has the molecular formula C41H48I2N2O7 and a molecular weight of 934.65 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-iodophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-iodophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
PubChem CID10605844
Molecular FormulaC41H48I2N2O7
Molecular Weight934.65 g/mol
Exact Mass934.16
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-iodophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one
SMILESCOCCOCO[C@@H]1[C@@H](OCOCCOC)[C@@H](Cc2ccccc2)N(Cc2cccc(I)c2)C(=O)N(Cc2cccc(I)c2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C41H48I2N2O7/c1-47-19-21-49-29-51-39-37(25-31-11-5-3-6-12-31)44(27-33-15-9-17-35(42)23-33)41(46)45(28-34-16-10-18-36(43)24-34)38(26-32-13-7-4-8-14-32)40(39)52-30-50-22-20-48-2/h3-18,23-24,37-40H,19-22,25-30H2,1-2H3/t37-,38-,39+,40+/m1/s1
InChIKeyYEVJTZDDRLIZPR-WESAGZJESA-N
XLogP7.57
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.65
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-iodophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-iodophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-iodophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one (CID 10605844) is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-iodophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-iodophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-iodophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one is COCCOCO[C@@H]1[C@@H](OCOCCOC)[C@@H](Cc2ccccc2)N(Cc2cccc(I)c2)C(=O)N(Cc2cccc(I)c2)[C@@H]1Cc1ccccc1.
What is the InChIKey of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-iodophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one?
The InChIKey is YEVJTZDDRLIZPR-WESAGZJESA-N. The full InChI is InChI=1S/C41H48I2N2O7/c1-47-19-21-49-29-51-39-37(25-31-11-5-3-6-12-31)44(27-33-15-9-17-35(42)23-33)41(46)45(28-34-16-10-18-36(43)24-34)38(26-32-13-7-4-8-14-32)40(39)52-30-50-22-20-48-2/h3-18,23-24,37-40H,19-22,25-30H2,1-2H3/t37-,38-,39+,40+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-iodophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-iodophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one has a molecular weight of 934.65 g/mol, XLogP of 7.57, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-iodophenyl)methyl]-5,6-bis(2-methoxyethoxymethoxy)-1,3-diazepan-2-one is sourced from PubChem (CID 10605844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).