tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate

C29H33F6N3O5 — CID 24874749

IUPACtert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
SMILESCC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C29H33F6N3O5/c1-16(2)38-22-15-19(28(30,31)32)12-10-17(22)11-13-20(25(38)40)36-24(39)21(37-26(41)43-27(3,4)5)14-18-8-6-7-9-23(18)42-29(33,34)35/h6-10,12,15-16,20-21H,11,13-14H2,1-5H3,(H,36,39)(H,37,41)/t20-,21-/m1/s1
InChIKeyMWQLPVZLUKCGTJ-NHCUHLMSSA-N
MW617.59 g/mol
LogP5.91
Rot. Bonds7

About tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate (PubChem CID 24874749) has the molecular formula C29H33F6N3O5 and a molecular weight of 617.59 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
PubChem CID24874749
Molecular FormulaC29H33F6N3O5
Molecular Weight617.59 g/mol
Exact Mass617.23
IUPAC Nametert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
SMILESCC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C29H33F6N3O5/c1-16(2)38-22-15-19(28(30,31)32)12-10-17(22)11-13-20(25(38)40)36-24(39)21(37-26(41)43-27(3,4)5)14-18-8-6-7-9-23(18)42-29(33,34)35/h6-10,12,15-16,20-21H,11,13-14H2,1-5H3,(H,36,39)(H,37,41)/t20-,21-/m1/s1
InChIKeyMWQLPVZLUKCGTJ-NHCUHLMSSA-N
XLogP5.91
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.59
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate (CID 24874749) is tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate is CC(C)N1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2OC(F)(F)F)NC(=O)OC(C)(C)C)CCc2ccc(C(F)(F)F)cc21.
What is the InChIKey of tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?
The InChIKey is MWQLPVZLUKCGTJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C29H33F6N3O5/c1-16(2)38-22-15-19(28(30,31)32)12-10-17(22)11-13-20(25(38)40)36-24(39)21(37-26(41)43-27(3,4)5)14-18-8-6-7-9-23(18)42-29(33,34)35/h6-10,12,15-16,20-21H,11,13-14H2,1-5H3,(H,36,39)(H,37,41)/t20-,21-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate has a molecular weight of 617.59 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-8-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 24874749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).