(3S,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-(7,7,7-trifluoro-6-oxoheptyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C30H41F3N4O6 — CID 56678744

IUPAC(3S,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-(7,7,7-trifluoro-6-oxoheptyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C30H41F3N4O6/c1-4-18(2)25-29(42)37-16-8-10-23(37)28(41)34-21(9-6-5-7-11-24(38)30(31,32)33)26(39)35-22(27(40)36-25)17-19-12-14-20(43-3)15-13-19/h12-15,18,21-23,25H,4-11,16-17H2,1-3H3,(H,34,41)(H,35,39)(H,36,40)/t18-,21+,22-,23-,25+/m1/s1
InChIKeyJWEUAXYYHBPUQY-SIZHRBNOSA-N
MW610.67 g/mol
LogP2.82
Rot. Bonds11

About (3S,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-(7,7,7-trifluoro-6-oxoheptyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-(7,7,7-trifluoro-6-oxoheptyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 56678744) has the molecular formula C30H41F3N4O6 and a molecular weight of 610.67 g/mol. Its IUPAC name is (3S,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-(7,7,7-trifluoro-6-oxoheptyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-(7,7,7-trifluoro-6-oxoheptyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
PubChem CID56678744
Molecular FormulaC30H41F3N4O6
Molecular Weight610.67 g/mol
Exact Mass610.30
IUPAC Name(3S,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-(7,7,7-trifluoro-6-oxoheptyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C30H41F3N4O6/c1-4-18(2)25-29(42)37-16-8-10-23(37)28(41)34-21(9-6-5-7-11-24(38)30(31,32)33)26(39)35-22(27(40)36-25)17-19-12-14-20(43-3)15-13-19/h12-15,18,21-23,25H,4-11,16-17H2,1-3H3,(H,34,41)(H,35,39)(H,36,40)/t18-,21+,22-,23-,25+/m1/s1
InChIKeyJWEUAXYYHBPUQY-SIZHRBNOSA-N
XLogP2.82
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.67
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-(7,7,7-trifluoro-6-oxoheptyl)-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,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-(7,7,7-trifluoro-6-oxoheptyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-(7,7,7-trifluoro-6-oxoheptyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 56678744) is (3S,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-(7,7,7-trifluoro-6-oxoheptyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-(7,7,7-trifluoro-6-oxoheptyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-(7,7,7-trifluoro-6-oxoheptyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O.
What is the InChIKey of (3S,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-(7,7,7-trifluoro-6-oxoheptyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The InChIKey is JWEUAXYYHBPUQY-SIZHRBNOSA-N. The full InChI is InChI=1S/C30H41F3N4O6/c1-4-18(2)25-29(42)37-16-8-10-23(37)28(41)34-21(9-6-5-7-11-24(38)30(31,32)33)26(39)35-22(27(40)36-25)17-19-12-14-20(43-3)15-13-19/h12-15,18,21-23,25H,4-11,16-17H2,1-3H3,(H,34,41)(H,35,39)(H,36,40)/t18-,21+,22-,23-,25+/m1/s1.
What are the key properties of (3S,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-(7,7,7-trifluoro-6-oxoheptyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
(3S,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-(7,7,7-trifluoro-6-oxoheptyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 610.67 g/mol, XLogP of 2.82, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-9-(7,7,7-trifluoro-6-oxoheptyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 56678744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).