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

C27H38N4O6 — CID 11964530

IUPAC(3S,9S,12R)-3-benzyl-9-(7-hydroxy-6-oxoheptyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC1(C)NC(=O)[C@H](CCCCCC(=O)CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C27H38N4O6/c1-27(2)26(37)29-21(16-18-10-5-3-6-11-18)25(36)31-15-9-14-22(31)24(35)28-20(23(34)30-27)13-8-4-7-12-19(33)17-32/h3,5-6,10-11,20-22,32H,4,7-9,12-17H2,1-2H3,(H,28,35)(H,29,37)(H,30,34)/t20-,21-,22+/m0/s1
InChIKeyXXRCTSZBEZSWSN-FDFHNCONSA-N
MW514.62 g/mol
LogP0.61
Rot. Bonds9

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

(3S,9S,12R)-3-benzyl-9-(7-hydroxy-6-oxoheptyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 11964530) has the molecular formula C27H38N4O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is (3S,9S,12R)-3-benzyl-9-(7-hydroxy-6-oxoheptyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,9S,12R)-3-benzyl-9-(7-hydroxy-6-oxoheptyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
PubChem CID11964530
Molecular FormulaC27H38N4O6
Molecular Weight514.62 g/mol
Exact Mass514.28
IUPAC Name(3S,9S,12R)-3-benzyl-9-(7-hydroxy-6-oxoheptyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC1(C)NC(=O)[C@H](CCCCCC(=O)CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C27H38N4O6/c1-27(2)26(37)29-21(16-18-10-5-3-6-11-18)25(36)31-15-9-14-22(31)24(35)28-20(23(34)30-27)13-8-4-7-12-19(33)17-32/h3,5-6,10-11,20-22,32H,4,7-9,12-17H2,1-2H3,(H,28,35)(H,29,37)(H,30,34)/t20-,21-,22+/m0/s1
InChIKeyXXRCTSZBEZSWSN-FDFHNCONSA-N
XLogP0.61
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,9S,12R)-3-benzyl-9-(7-hydroxy-6-oxoheptyl)-6,6-dimethyl-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,9S,12R)-3-benzyl-9-(7-hydroxy-6-oxoheptyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,9S,12R)-3-benzyl-9-(7-hydroxy-6-oxoheptyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 11964530) is (3S,9S,12R)-3-benzyl-9-(7-hydroxy-6-oxoheptyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,9S,12R)-3-benzyl-9-(7-hydroxy-6-oxoheptyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,9S,12R)-3-benzyl-9-(7-hydroxy-6-oxoheptyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC1(C)NC(=O)[C@H](CCCCCC(=O)CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,9S,12R)-3-benzyl-9-(7-hydroxy-6-oxoheptyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The InChIKey is XXRCTSZBEZSWSN-FDFHNCONSA-N. The full InChI is InChI=1S/C27H38N4O6/c1-27(2)26(37)29-21(16-18-10-5-3-6-11-18)25(36)31-15-9-14-22(31)24(35)28-20(23(34)30-27)13-8-4-7-12-19(33)17-32/h3,5-6,10-11,20-22,32H,4,7-9,12-17H2,1-2H3,(H,28,35)(H,29,37)(H,30,34)/t20-,21-,22+/m0/s1.
What are the key properties of (3S,9S,12R)-3-benzyl-9-(7-hydroxy-6-oxoheptyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
(3S,9S,12R)-3-benzyl-9-(7-hydroxy-6-oxoheptyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 514.62 g/mol, XLogP of 0.61, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12R)-3-benzyl-9-(7-hydroxy-6-oxoheptyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 11964530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).