6-benzyl-3-butan-2-yl-9-(7,8-dihydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

C31H46N4O7 — CID 45359468

IUPAC6-benzyl-3-butan-2-yl-9-(7,8-dihydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILESCCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(=O)C(O)CO)NC(=O)C2CCCCN2C1=O
InChIInChI=1S/C31H46N4O7/c1-3-20(2)27-31(42)35-17-11-10-15-24(35)30(41)32-22(14-8-5-9-16-25(37)26(38)19-36)28(39)33-23(29(40)34-27)18-21-12-6-4-7-13-21/h4,6-7,12-13,20,22-24,26-27,36,38H,3,5,8-11,14-19H2,1-2H3,(H,32,41)(H,33,39)(H,34,40)
InChIKeyYSNRSVKJRYQIIA-UHFFFAOYSA-N
MW586.73 g/mol
LogP1.00
Rot. Bonds12

About 6-benzyl-3-butan-2-yl-9-(7,8-dihydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

6-benzyl-3-butan-2-yl-9-(7,8-dihydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 45359468) has the molecular formula C31H46N4O7 and a molecular weight of 586.73 g/mol. Its IUPAC name is 6-benzyl-3-butan-2-yl-9-(7,8-dihydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name6-benzyl-3-butan-2-yl-9-(7,8-dihydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
PubChem CID45359468
Molecular FormulaC31H46N4O7
Molecular Weight586.73 g/mol
Exact Mass586.34
IUPAC Name6-benzyl-3-butan-2-yl-9-(7,8-dihydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILESCCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(=O)C(O)CO)NC(=O)C2CCCCN2C1=O
InChIInChI=1S/C31H46N4O7/c1-3-20(2)27-31(42)35-17-11-10-15-24(35)30(41)32-22(14-8-5-9-16-25(37)26(38)19-36)28(39)33-23(29(40)34-27)18-21-12-6-4-7-13-21/h4,6-7,12-13,20,22-24,26-27,36,38H,3,5,8-11,14-19H2,1-2H3,(H,32,41)(H,33,39)(H,34,40)
InChIKeyYSNRSVKJRYQIIA-UHFFFAOYSA-N
XLogP1.00
TPSA165.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.73
LogP ≤ 51.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-benzyl-3-butan-2-yl-9-(7,8-dihydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-butan-2-yl-9-(7,8-dihydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The IUPAC name of 6-benzyl-3-butan-2-yl-9-(7,8-dihydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 45359468) is 6-benzyl-3-butan-2-yl-9-(7,8-dihydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.
What is the SMILES notation for 6-benzyl-3-butan-2-yl-9-(7,8-dihydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The canonical SMILES for 6-benzyl-3-butan-2-yl-9-(7,8-dihydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(=O)C(O)CO)NC(=O)C2CCCCN2C1=O.
What is the InChIKey of 6-benzyl-3-butan-2-yl-9-(7,8-dihydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The InChIKey is YSNRSVKJRYQIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O7/c1-3-20(2)27-31(42)35-17-11-10-15-24(35)30(41)32-22(14-8-5-9-16-25(37)26(38)19-36)28(39)33-23(29(40)34-27)18-21-12-6-4-7-13-21/h4,6-7,12-13,20,22-24,26-27,36,38H,3,5,8-11,14-19H2,1-2H3,(H,32,41)(H,33,39)(H,34,40).
What are the key properties of 6-benzyl-3-butan-2-yl-9-(7,8-dihydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
6-benzyl-3-butan-2-yl-9-(7,8-dihydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 586.73 g/mol, XLogP of 1.00, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-butan-2-yl-9-(7,8-dihydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 45359468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).