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

C31H46N4O6 — CID 45359470

IUPAC6-benzyl-3-butan-2-yl-9-(7-hydroxy-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(C)O)NC(=O)C2CCCCN2C1=O
InChIInChI=1S/C31H46N4O6/c1-4-20(2)27-31(41)35-18-12-11-16-25(35)30(40)32-23(15-9-6-10-17-26(37)21(3)36)28(38)33-24(29(39)34-27)19-22-13-7-5-8-14-22/h5,7-8,13-14,20-21,23-25,27,36H,4,6,9-12,15-19H2,1-3H3,(H,32,40)(H,33,38)(H,34,39)
InChIKeyRWTAMSAIOGWNBT-UHFFFAOYSA-N
MW570.73 g/mol
LogP2.02
Rot. Bonds11

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

6-benzyl-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 45359470) has the molecular formula C31H46N4O6 and a molecular weight of 570.73 g/mol. Its IUPAC name is 6-benzyl-3-butan-2-yl-9-(7-hydroxy-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-hydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
PubChem CID45359470
Molecular FormulaC31H46N4O6
Molecular Weight570.73 g/mol
Exact Mass570.34
IUPAC Name6-benzyl-3-butan-2-yl-9-(7-hydroxy-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(C)O)NC(=O)C2CCCCN2C1=O
InChIInChI=1S/C31H46N4O6/c1-4-20(2)27-31(41)35-18-12-11-16-25(35)30(40)32-23(15-9-6-10-17-26(37)21(3)36)28(38)33-24(29(39)34-27)19-22-13-7-5-8-14-22/h5,7-8,13-14,20-21,23-25,27,36H,4,6,9-12,15-19H2,1-3H3,(H,32,40)(H,33,38)(H,34,39)
InChIKeyRWTAMSAIOGWNBT-UHFFFAOYSA-N
XLogP2.02
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.73
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-butan-2-yl-9-(7-hydroxy-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-hydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 45359470) is 6-benzyl-3-butan-2-yl-9-(7-hydroxy-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-hydroxy-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-hydroxy-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(C)O)NC(=O)C2CCCCN2C1=O.
What is the InChIKey of 6-benzyl-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The InChIKey is RWTAMSAIOGWNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O6/c1-4-20(2)27-31(41)35-18-12-11-16-25(35)30(40)32-23(15-9-6-10-17-26(37)21(3)36)28(38)33-24(29(39)34-27)19-22-13-7-5-8-14-22/h5,7-8,13-14,20-21,23-25,27,36H,4,6,9-12,15-19H2,1-3H3,(H,32,40)(H,33,38)(H,34,39).
What are the key properties of 6-benzyl-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
6-benzyl-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 570.73 g/mol, XLogP of 2.02, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 45359470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).