(3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C33H42N4O6 — CID 44563392

IUPAC(3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESC[C@@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C33H42N4O6/c1-22(38)29(39)18-10-4-9-16-25-30(40)35-26(20-23-12-5-2-6-13-23)31(41)36-27(21-24-14-7-3-8-15-24)33(43)37-19-11-17-28(37)32(42)34-25/h2-3,5-8,12-15,22,25-28,38H,4,9-11,16-21H2,1H3,(H,34,42)(H,35,40)(H,36,41)/t22-,25+,26+,27+,28-/m1/s1
InChIKeyGDHPWFSAGIUMHT-HMZHQOCUSA-N
MW590.72 g/mol
LogP1.83
Rot. Bonds11

About (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 44563392) has the molecular formula C33H42N4O6 and a molecular weight of 590.72 g/mol. Its IUPAC name is (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
PubChem CID44563392
Molecular FormulaC33H42N4O6
Molecular Weight590.72 g/mol
Exact Mass590.31
IUPAC Name(3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESC[C@@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C33H42N4O6/c1-22(38)29(39)18-10-4-9-16-25-30(40)35-26(20-23-12-5-2-6-13-23)31(41)36-27(21-24-14-7-3-8-15-24)33(43)37-19-11-17-28(37)32(42)34-25/h2-3,5-8,12-15,22,25-28,38H,4,9-11,16-21H2,1H3,(H,34,42)(H,35,40)(H,36,41)/t22-,25+,26+,27+,28-/m1/s1
InChIKeyGDHPWFSAGIUMHT-HMZHQOCUSA-N
XLogP1.83
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.72
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 44563392) is (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is C[C@@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The InChIKey is GDHPWFSAGIUMHT-HMZHQOCUSA-N. The full InChI is InChI=1S/C33H42N4O6/c1-22(38)29(39)18-10-4-9-16-25-30(40)35-26(20-23-12-5-2-6-13-23)31(41)36-27(21-24-14-7-3-8-15-24)33(43)37-19-11-17-28(37)32(42)34-25/h2-3,5-8,12-15,22,25-28,38H,4,9-11,16-21H2,1H3,(H,34,42)(H,35,40)(H,36,41)/t22-,25+,26+,27+,28-/m1/s1.
What are the key properties of (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
(3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 590.72 g/mol, XLogP of 1.83, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 44563392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).