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

C27H37BrN4O5 — CID 23648190

IUPAC(3S,9S,12R)-3-benzyl-9-(7-bromo-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)CBr)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C27H37BrN4O5/c1-27(2)26(37)30-21(16-18-10-5-3-6-11-18)25(36)32-15-9-14-22(32)24(35)29-20(23(34)31-27)13-8-4-7-12-19(33)17-28/h3,5-6,10-11,20-22H,4,7-9,12-17H2,1-2H3,(H,29,35)(H,30,37)(H,31,34)/t20-,21-,22+/m0/s1
InChIKeyJVGKFKCLINQLIO-FDFHNCONSA-N
MW577.52 g/mol
LogP2.01
Rot. Bonds9

About (3S,9S,12R)-3-benzyl-9-(7-bromo-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-bromo-6-oxoheptyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 23648190) has the molecular formula C27H37BrN4O5 and a molecular weight of 577.52 g/mol. Its IUPAC name is (3S,9S,12R)-3-benzyl-9-(7-bromo-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-bromo-6-oxoheptyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
PubChem CID23648190
Molecular FormulaC27H37BrN4O5
Molecular Weight577.52 g/mol
Exact Mass576.19
IUPAC Name(3S,9S,12R)-3-benzyl-9-(7-bromo-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)CBr)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C27H37BrN4O5/c1-27(2)26(37)30-21(16-18-10-5-3-6-11-18)25(36)32-15-9-14-22(32)24(35)29-20(23(34)31-27)13-8-4-7-12-19(33)17-28/h3,5-6,10-11,20-22H,4,7-9,12-17H2,1-2H3,(H,29,35)(H,30,37)(H,31,34)/t20-,21-,22+/m0/s1
InChIKeyJVGKFKCLINQLIO-FDFHNCONSA-N
XLogP2.01
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.52
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12R)-3-benzyl-9-(7-bromo-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-bromo-6-oxoheptyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 23648190) is (3S,9S,12R)-3-benzyl-9-(7-bromo-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-bromo-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-bromo-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)CBr)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,9S,12R)-3-benzyl-9-(7-bromo-6-oxoheptyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The InChIKey is JVGKFKCLINQLIO-FDFHNCONSA-N. The full InChI is InChI=1S/C27H37BrN4O5/c1-27(2)26(37)30-21(16-18-10-5-3-6-11-18)25(36)32-15-9-14-22(32)24(35)29-20(23(34)31-27)13-8-4-7-12-19(33)17-28/h3,5-6,10-11,20-22H,4,7-9,12-17H2,1-2H3,(H,29,35)(H,30,37)(H,31,34)/t20-,21-,22+/m0/s1.
What are the key properties of (3S,9S,12R)-3-benzyl-9-(7-bromo-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-bromo-6-oxoheptyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 577.52 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12R)-3-benzyl-9-(7-bromo-6-oxoheptyl)-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 23648190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).