tert-butyl (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate

C29H33BrF3N3O4 — CID 140686221

IUPACtert-butyl (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate
SMILESCCC[C@H](C(=O)OC(C)(C)C)[C@@H](CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc(Br)c2NC1=O
InChIInChI=1S/C29H33BrF3N3O4/c1-5-10-19(27(39)40-28(2,3)4)18(15-16-29(31,32)33)25(37)36-24-26(38)35-23-20(13-9-14-21(23)30)22(34-24)17-11-7-6-8-12-17/h6-9,11-14,18-19,24H,5,10,15-16H2,1-4H3,(H,35,38)(H,36,37)/t18-,19+,24?/m1/s1
InChIKeyHZSONDCAFAFJMZ-WEAPTXNRSA-N
MW624.50 g/mol
LogP6.40
Rot. Bonds9

About tert-butyl (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate

tert-butyl (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate (PubChem CID 140686221) has the molecular formula C29H33BrF3N3O4 and a molecular weight of 624.50 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate
PubChem CID140686221
Molecular FormulaC29H33BrF3N3O4
Molecular Weight624.50 g/mol
Exact Mass623.16
IUPAC Nametert-butyl (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate
SMILESCCC[C@H](C(=O)OC(C)(C)C)[C@@H](CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc(Br)c2NC1=O
InChIInChI=1S/C29H33BrF3N3O4/c1-5-10-19(27(39)40-28(2,3)4)18(15-16-29(31,32)33)25(37)36-24-26(38)35-23-20(13-9-14-21(23)30)22(34-24)17-11-7-6-8-12-17/h6-9,11-14,18-19,24H,5,10,15-16H2,1-4H3,(H,35,38)(H,36,37)/t18-,19+,24?/m1/s1
InChIKeyHZSONDCAFAFJMZ-WEAPTXNRSA-N
XLogP6.40
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.50
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate?
The IUPAC name of tert-butyl (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate (CID 140686221) is tert-butyl (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate is CCC[C@H](C(=O)OC(C)(C)C)[C@@H](CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc(Br)c2NC1=O.
What is the InChIKey of tert-butyl (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate?
The InChIKey is HZSONDCAFAFJMZ-WEAPTXNRSA-N. The full InChI is InChI=1S/C29H33BrF3N3O4/c1-5-10-19(27(39)40-28(2,3)4)18(15-16-29(31,32)33)25(37)36-24-26(38)35-23-20(13-9-14-21(23)30)22(34-24)17-11-7-6-8-12-17/h6-9,11-14,18-19,24H,5,10,15-16H2,1-4H3,(H,35,38)(H,36,37)/t18-,19+,24?/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate?
tert-butyl (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate has a molecular weight of 624.50 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-6,6,6-trifluoro-2-propylhexanoate is sourced from PubChem (CID 140686221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).