(4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipentyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one

C41H70N2O5Si2 — CID 10818684

IUPAC(4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipentyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
SMILESCCCCCN1C(=O)N(CCCCC)[C@H](Cc2ccccc2)[C@H](OCOCC[Si](C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C41H70N2O5Si2/c1-9-11-19-25-42-37(31-35-21-15-13-16-22-35)39(47-33-45-27-29-49(3,4)5)40(48-34-46-28-30-50(6,7)8)38(32-36-23-17-14-18-24-36)43(41(42)44)26-20-12-10-2/h13-18,21-24,37-40H,9-12,19-20,25-34H2,1-8H3/t37-,38-,39+,40+/m1/s1
InChIKeyKVHBXXDVRWJGEC-WESAGZJESA-N
MW727.19 g/mol
LogP9.72
Rot. Bonds24

About (4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipentyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one

(4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipentyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (PubChem CID 10818684) has the molecular formula C41H70N2O5Si2 and a molecular weight of 727.19 g/mol. Its IUPAC name is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipentyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipentyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
PubChem CID10818684
Molecular FormulaC41H70N2O5Si2
Molecular Weight727.19 g/mol
Exact Mass726.48
IUPAC Name(4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipentyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one
SMILESCCCCCN1C(=O)N(CCCCC)[C@H](Cc2ccccc2)[C@H](OCOCC[Si](C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1Cc1ccccc1
InChIInChI=1S/C41H70N2O5Si2/c1-9-11-19-25-42-37(31-35-21-15-13-16-22-35)39(47-33-45-27-29-49(3,4)5)40(48-34-46-28-30-50(6,7)8)38(32-36-23-17-14-18-24-36)43(41(42)44)26-20-12-10-2/h13-18,21-24,37-40H,9-12,19-20,25-34H2,1-8H3/t37-,38-,39+,40+/m1/s1
InChIKeyKVHBXXDVRWJGEC-WESAGZJESA-N
XLogP9.72
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.19
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipentyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipentyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one (CID 10818684) is (4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipentyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipentyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipentyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is CCCCCN1C(=O)N(CCCCC)[C@H](Cc2ccccc2)[C@H](OCOCC[Si](C)(C)C)[C@@H](OCOCC[Si](C)(C)C)[C@H]1Cc1ccccc1.
What is the InChIKey of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipentyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?
The InChIKey is KVHBXXDVRWJGEC-WESAGZJESA-N. The full InChI is InChI=1S/C41H70N2O5Si2/c1-9-11-19-25-42-37(31-35-21-15-13-16-22-35)39(47-33-45-27-29-49(3,4)5)40(48-34-46-28-30-50(6,7)8)38(32-36-23-17-14-18-24-36)43(41(42)44)26-20-12-10-2/h13-18,21-24,37-40H,9-12,19-20,25-34H2,1-8H3/t37-,38-,39+,40+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipentyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one?
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipentyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one has a molecular weight of 727.19 g/mol, XLogP of 9.72, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-4,7-dibenzyl-1,3-dipentyl-5,6-bis(2-trimethylsilylethoxymethoxy)-1,3-diazepan-2-one is sourced from PubChem (CID 10818684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).