tert-butyl N-[1-[[5-cyclopropyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C28H31F3N4O4 — CID 19047258

IUPACtert-butyl N-[1-[[5-cyclopropyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC1N=C(C2CC2)c2ccccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C28H31F3N4O4/c1-27(2,3)39-26(38)32-20(15-17-9-5-4-6-10-17)24(36)34-23-25(37)35(16-28(29,30)31)21-12-8-7-11-19(21)22(33-23)18-13-14-18/h4-12,18,20,23H,13-16H2,1-3H3,(H,32,38)(H,34,36)
InChIKeyBXTSWPDUXLLSDA-UHFFFAOYSA-N
MW544.57 g/mol
LogP4.37
Rot. Bonds7

About tert-butyl N-[1-[[5-cyclopropyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[5-cyclopropyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 19047258) has the molecular formula C28H31F3N4O4 and a molecular weight of 544.57 g/mol. Its IUPAC name is tert-butyl N-[1-[[5-cyclopropyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[5-cyclopropyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID19047258
Molecular FormulaC28H31F3N4O4
Molecular Weight544.57 g/mol
Exact Mass544.23
IUPAC Nametert-butyl N-[1-[[5-cyclopropyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC1N=C(C2CC2)c2ccccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C28H31F3N4O4/c1-27(2,3)39-26(38)32-20(15-17-9-5-4-6-10-17)24(36)34-23-25(37)35(16-28(29,30)31)21-12-8-7-11-19(21)22(33-23)18-13-14-18/h4-12,18,20,23H,13-16H2,1-3H3,(H,32,38)(H,34,36)
InChIKeyBXTSWPDUXLLSDA-UHFFFAOYSA-N
XLogP4.37
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.57
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[5-cyclopropyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[5-cyclopropyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 19047258) is tert-butyl N-[1-[[5-cyclopropyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[5-cyclopropyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[5-cyclopropyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC1N=C(C2CC2)c2ccccc2N(CC(F)(F)F)C1=O.
What is the InChIKey of tert-butyl N-[1-[[5-cyclopropyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is BXTSWPDUXLLSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O4/c1-27(2,3)39-26(38)32-20(15-17-9-5-4-6-10-17)24(36)34-23-25(37)35(16-28(29,30)31)21-12-8-7-11-19(21)22(33-23)18-13-14-18/h4-12,18,20,23H,13-16H2,1-3H3,(H,32,38)(H,34,36).
What are the key properties of tert-butyl N-[1-[[5-cyclopropyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[5-cyclopropyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 544.57 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[5-cyclopropyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 19047258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).