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

C29H33BrF3N3O4 — CID 122636424

IUPAC(2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-2-tert-butyl-6,6,6-trifluoro-2-propylhexanoic acid
SMILESCCC[C@](C(=O)O)([C@@H](CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc(Br)c2NC1=O)C(C)(C)C
InChIInChI=1S/C29H33BrF3N3O4/c1-5-15-28(26(39)40,27(2,3)4)19(14-16-29(31,32)33)24(37)36-23-25(38)35-22-18(12-9-13-20(22)30)21(34-23)17-10-7-6-8-11-17/h6-13,19,23H,5,14-16H2,1-4H3,(H,35,38)(H,36,37)(H,39,40)/t19-,23?,28+/m0/s1
InChIKeyXMFQDMPIIWRZJC-ZRBQKVNRSA-N
MW624.50 g/mol
LogP6.56
Rot. Bonds9

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

(2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-2-tert-butyl-6,6,6-trifluoro-2-propylhexanoic acid (PubChem CID 122636424) has the molecular formula C29H33BrF3N3O4 and a molecular weight of 624.50 g/mol. Its IUPAC name is (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-2-tert-butyl-6,6,6-trifluoro-2-propylhexanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-2-tert-butyl-6,6,6-trifluoro-2-propylhexanoic acid
PubChem CID122636424
Molecular FormulaC29H33BrF3N3O4
Molecular Weight624.50 g/mol
Exact Mass623.16
IUPAC Name(2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-2-tert-butyl-6,6,6-trifluoro-2-propylhexanoic acid
SMILESCCC[C@](C(=O)O)([C@@H](CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc(Br)c2NC1=O)C(C)(C)C
InChIInChI=1S/C29H33BrF3N3O4/c1-5-15-28(26(39)40,27(2,3)4)19(14-16-29(31,32)33)24(37)36-23-25(38)35-22-18(12-9-13-20(22)30)21(34-23)17-10-7-6-8-11-17/h6-13,19,23H,5,14-16H2,1-4H3,(H,35,38)(H,36,37)(H,39,40)/t19-,23?,28+/m0/s1
InChIKeyXMFQDMPIIWRZJC-ZRBQKVNRSA-N
XLogP6.56
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.50
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-2-tert-butyl-6,6,6-trifluoro-2-propylhexanoic acid?
The IUPAC name of (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-2-tert-butyl-6,6,6-trifluoro-2-propylhexanoic acid (CID 122636424) is (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-2-tert-butyl-6,6,6-trifluoro-2-propylhexanoic acid.
What is the SMILES notation for (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-2-tert-butyl-6,6,6-trifluoro-2-propylhexanoic acid?
The canonical SMILES for (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-2-tert-butyl-6,6,6-trifluoro-2-propylhexanoic acid is CCC[C@](C(=O)O)([C@@H](CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc(Br)c2NC1=O)C(C)(C)C.
What is the InChIKey of (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-2-tert-butyl-6,6,6-trifluoro-2-propylhexanoic acid?
The InChIKey is XMFQDMPIIWRZJC-ZRBQKVNRSA-N. The full InChI is InChI=1S/C29H33BrF3N3O4/c1-5-15-28(26(39)40,27(2,3)4)19(14-16-29(31,32)33)24(37)36-23-25(38)35-22-18(12-9-13-20(22)30)21(34-23)17-10-7-6-8-11-17/h6-13,19,23H,5,14-16H2,1-4H3,(H,35,38)(H,36,37)(H,39,40)/t19-,23?,28+/m0/s1.
What are the key properties of (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-2-tert-butyl-6,6,6-trifluoro-2-propylhexanoic acid?
(2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-2-tert-butyl-6,6,6-trifluoro-2-propylhexanoic acid has a molecular weight of 624.50 g/mol, XLogP of 6.56, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(9-bromo-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamoyl]-2-tert-butyl-6,6,6-trifluoro-2-propylhexanoic acid is sourced from PubChem (CID 122636424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).