tert-butyl (Z,2S)-5,5,5-trifluoro-3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methylcarbamoyl]-2-(3,3,3-trifluoropropyl)pent-3-enoate

C30H31F6N3O4 — CID 162560922

IUPACtert-butyl (Z,2S)-5,5,5-trifluoro-3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methylcarbamoyl]-2-(3,3,3-trifluoropropyl)pent-3-enoate
SMILESCN1C(=O)[C@@H](CNC(=O)/C(=C\C(F)(F)F)[C@H](CCC(F)(F)F)C(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C30H31F6N3O4/c1-28(2,3)43-27(42)19(14-15-29(31,32)33)21(16-30(34,35)36)25(40)37-17-22-26(41)39(4)23-13-9-8-12-20(23)24(38-22)18-10-6-5-7-11-18/h5-13,16,19,22H,14-15,17H2,1-4H3,(H,37,40)/b21-16-/t19-,22+/m0/s1
InChIKeyCDQWBZHBRWRDKB-QHOZKDOGSA-N
MW611.58 g/mol
LogP5.77
Rot. Bonds8

About tert-butyl (Z,2S)-5,5,5-trifluoro-3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methylcarbamoyl]-2-(3,3,3-trifluoropropyl)pent-3-enoate

tert-butyl (Z,2S)-5,5,5-trifluoro-3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methylcarbamoyl]-2-(3,3,3-trifluoropropyl)pent-3-enoate (PubChem CID 162560922) has the molecular formula C30H31F6N3O4 and a molecular weight of 611.58 g/mol. Its IUPAC name is tert-butyl (Z,2S)-5,5,5-trifluoro-3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methylcarbamoyl]-2-(3,3,3-trifluoropropyl)pent-3-enoate.

Molecular Properties

Compound Nametert-butyl (Z,2S)-5,5,5-trifluoro-3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methylcarbamoyl]-2-(3,3,3-trifluoropropyl)pent-3-enoate
PubChem CID162560922
Molecular FormulaC30H31F6N3O4
Molecular Weight611.58 g/mol
Exact Mass611.22
IUPAC Nametert-butyl (Z,2S)-5,5,5-trifluoro-3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methylcarbamoyl]-2-(3,3,3-trifluoropropyl)pent-3-enoate
SMILESCN1C(=O)[C@@H](CNC(=O)/C(=C\C(F)(F)F)[C@H](CCC(F)(F)F)C(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C30H31F6N3O4/c1-28(2,3)43-27(42)19(14-15-29(31,32)33)21(16-30(34,35)36)25(40)37-17-22-26(41)39(4)23-13-9-8-12-20(23)24(38-22)18-10-6-5-7-11-18/h5-13,16,19,22H,14-15,17H2,1-4H3,(H,37,40)/b21-16-/t19-,22+/m0/s1
InChIKeyCDQWBZHBRWRDKB-QHOZKDOGSA-N
XLogP5.77
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.58
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (Z,2S)-5,5,5-trifluoro-3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methylcarbamoyl]-2-(3,3,3-trifluoropropyl)pent-3-enoate 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 tert-butyl (Z,2S)-5,5,5-trifluoro-3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methylcarbamoyl]-2-(3,3,3-trifluoropropyl)pent-3-enoate?
The IUPAC name of tert-butyl (Z,2S)-5,5,5-trifluoro-3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methylcarbamoyl]-2-(3,3,3-trifluoropropyl)pent-3-enoate (CID 162560922) is tert-butyl (Z,2S)-5,5,5-trifluoro-3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methylcarbamoyl]-2-(3,3,3-trifluoropropyl)pent-3-enoate.
What is the SMILES notation for tert-butyl (Z,2S)-5,5,5-trifluoro-3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methylcarbamoyl]-2-(3,3,3-trifluoropropyl)pent-3-enoate?
The canonical SMILES for tert-butyl (Z,2S)-5,5,5-trifluoro-3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methylcarbamoyl]-2-(3,3,3-trifluoropropyl)pent-3-enoate is CN1C(=O)[C@@H](CNC(=O)/C(=C\C(F)(F)F)[C@H](CCC(F)(F)F)C(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl (Z,2S)-5,5,5-trifluoro-3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methylcarbamoyl]-2-(3,3,3-trifluoropropyl)pent-3-enoate?
The InChIKey is CDQWBZHBRWRDKB-QHOZKDOGSA-N. The full InChI is InChI=1S/C30H31F6N3O4/c1-28(2,3)43-27(42)19(14-15-29(31,32)33)21(16-30(34,35)36)25(40)37-17-22-26(41)39(4)23-13-9-8-12-20(23)24(38-22)18-10-6-5-7-11-18/h5-13,16,19,22H,14-15,17H2,1-4H3,(H,37,40)/b21-16-/t19-,22+/m0/s1.
What are the key properties of tert-butyl (Z,2S)-5,5,5-trifluoro-3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methylcarbamoyl]-2-(3,3,3-trifluoropropyl)pent-3-enoate?
tert-butyl (Z,2S)-5,5,5-trifluoro-3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methylcarbamoyl]-2-(3,3,3-trifluoropropyl)pent-3-enoate has a molecular weight of 611.58 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z,2S)-5,5,5-trifluoro-3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]methylcarbamoyl]-2-(3,3,3-trifluoropropyl)pent-3-enoate is sourced from PubChem (CID 162560922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).