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

C27H31ClF3N3O6 — CID 25031847

IUPACtert-butyl N-[(2R)-1-[[(3R)-8-chloro-5-(2-methoxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate
SMILESCOCCN1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)COc2cc(Cl)ccc21
InChIInChI=1S/C27H31ClF3N3O6/c1-26(2,3)40-25(37)33-19(13-16-7-5-6-8-18(16)27(29,30)31)23(35)32-20-15-39-22-14-17(28)9-10-21(22)34(24(20)36)11-12-38-4/h5-10,14,19-20H,11-13,15H2,1-4H3,(H,32,35)(H,33,37)/t19-,20-/m1/s1
InChIKeyVPSAGHBSQCXIJS-WOJBJXKFSA-N
MW586.01 g/mol
LogP4.35
Rot. Bonds8

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

tert-butyl N-[(2R)-1-[[(3R)-8-chloro-5-(2-methoxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate (PubChem CID 25031847) has the molecular formula C27H31ClF3N3O6 and a molecular weight of 586.01 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(3R)-8-chloro-5-(2-methoxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[(3R)-8-chloro-5-(2-methoxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate
PubChem CID25031847
Molecular FormulaC27H31ClF3N3O6
Molecular Weight586.01 g/mol
Exact Mass585.19
IUPAC Nametert-butyl N-[(2R)-1-[[(3R)-8-chloro-5-(2-methoxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate
SMILESCOCCN1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)COc2cc(Cl)ccc21
InChIInChI=1S/C27H31ClF3N3O6/c1-26(2,3)40-25(37)33-19(13-16-7-5-6-8-18(16)27(29,30)31)23(35)32-20-15-39-22-14-17(28)9-10-21(22)34(24(20)36)11-12-38-4/h5-10,14,19-20H,11-13,15H2,1-4H3,(H,32,35)(H,33,37)/t19-,20-/m1/s1
InChIKeyVPSAGHBSQCXIJS-WOJBJXKFSA-N
XLogP4.35
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.01
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2R)-1-[[(3R)-8-chloro-5-(2-methoxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)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-[[(3R)-8-chloro-5-(2-methoxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[(3R)-8-chloro-5-(2-methoxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate (CID 25031847) is tert-butyl N-[(2R)-1-[[(3R)-8-chloro-5-(2-methoxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[(3R)-8-chloro-5-(2-methoxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[(3R)-8-chloro-5-(2-methoxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate is COCCN1C(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)COc2cc(Cl)ccc21.
What is the InChIKey of tert-butyl N-[(2R)-1-[[(3R)-8-chloro-5-(2-methoxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
The InChIKey is VPSAGHBSQCXIJS-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H31ClF3N3O6/c1-26(2,3)40-25(37)33-19(13-16-7-5-6-8-18(16)27(29,30)31)23(35)32-20-15-39-22-14-17(28)9-10-21(22)34(24(20)36)11-12-38-4/h5-10,14,19-20H,11-13,15H2,1-4H3,(H,32,35)(H,33,37)/t19-,20-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[(3R)-8-chloro-5-(2-methoxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[(3R)-8-chloro-5-(2-methoxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate has a molecular weight of 586.01 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[(3R)-8-chloro-5-(2-methoxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 25031847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).