(3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.4.0]heptadecane-2,5,8,11-tetrone

C35H44N4O6 — CID 155562568

IUPAC(3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.4.0]heptadecane-2,5,8,11-tetrone
SMILESO=C1C[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)N1
InChIInChI=1S/C35H44N4O6/c40-30(31-23-45-31)18-9-3-8-17-27-33(42)37-28(20-24-12-4-1-5-13-24)34(43)38-29(21-25-14-6-2-7-15-25)35(44)39-19-11-10-16-26(39)22-32(41)36-27/h1-2,4-7,12-15,26-29,31H,3,8-11,16-23H2,(H,36,41)(H,37,42)(H,38,43)/t26-,27+,28+,29+,31+/m1/s1
InChIKeyVGWMOPMHWLVOME-QSXRPSNWSA-N
MW616.76 g/mol
LogP2.63
Rot. Bonds11

About (3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.4.0]heptadecane-2,5,8,11-tetrone

(3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.4.0]heptadecane-2,5,8,11-tetrone (PubChem CID 155562568) has the molecular formula C35H44N4O6 and a molecular weight of 616.76 g/mol. Its IUPAC name is (3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.4.0]heptadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.4.0]heptadecane-2,5,8,11-tetrone
PubChem CID155562568
Molecular FormulaC35H44N4O6
Molecular Weight616.76 g/mol
Exact Mass616.33
IUPAC Name(3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.4.0]heptadecane-2,5,8,11-tetrone
SMILESO=C1C[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)N1
InChIInChI=1S/C35H44N4O6/c40-30(31-23-45-31)18-9-3-8-17-27-33(42)37-28(20-24-12-4-1-5-13-24)34(43)38-29(21-25-14-6-2-7-15-25)35(44)39-19-11-10-16-26(39)22-32(41)36-27/h1-2,4-7,12-15,26-29,31H,3,8-11,16-23H2,(H,36,41)(H,37,42)(H,38,43)/t26-,27+,28+,29+,31+/m1/s1
InChIKeyVGWMOPMHWLVOME-QSXRPSNWSA-N
XLogP2.63
TPSA137.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.76
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.4.0]heptadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.4.0]heptadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.4.0]heptadecane-2,5,8,11-tetrone (CID 155562568) is (3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.4.0]heptadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.4.0]heptadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.4.0]heptadecane-2,5,8,11-tetrone is O=C1C[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)N1.
What is the InChIKey of (3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.4.0]heptadecane-2,5,8,11-tetrone?
The InChIKey is VGWMOPMHWLVOME-QSXRPSNWSA-N. The full InChI is InChI=1S/C35H44N4O6/c40-30(31-23-45-31)18-9-3-8-17-27-33(42)37-28(20-24-12-4-1-5-13-24)34(43)38-29(21-25-14-6-2-7-15-25)35(44)39-19-11-10-16-26(39)22-32(41)36-27/h1-2,4-7,12-15,26-29,31H,3,8-11,16-23H2,(H,36,41)(H,37,42)(H,38,43)/t26-,27+,28+,29+,31+/m1/s1.
What are the key properties of (3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.4.0]heptadecane-2,5,8,11-tetrone?
(3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.4.0]heptadecane-2,5,8,11-tetrone has a molecular weight of 616.76 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,13R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[11.4.0]heptadecane-2,5,8,11-tetrone is sourced from PubChem (CID 155562568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).