tert-butyl N-[(2S)-1-oxo-1-[[2-oxo-5-phenyl-1-(4,4,4-trifluorobutyl)-3H-1,4-benzodiazepin-3-yl]amino]propan-2-yl]carbamate

C27H31F3N4O4 — CID 23554393

About tert-butyl N-[(2S)-1-oxo-1-[[2-oxo-5-phenyl-1-(4,4,4-trifluorobutyl)-3H-1,4-benzodiazepin-3-yl]amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-[[2-oxo-5-phenyl-1-(4,4,4-trifluorobutyl)-3H-1,4-benzodiazepin-3-yl]amino]propan-2-yl]carbamate (PubChem CID 23554393) has the molecular formula C27H31F3N4O4 and a molecular weight of 532.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-[[2-oxo-5-phenyl-1-(4,4,4-trifluorobutyl)-3H-1,4-benzodiazepin-3-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-oxo-1-[[2-oxo-5-phenyl-1-(4,4,4-trifluorobutyl)-3H-1,4-benzodiazepin-3-yl]amino]propan-2-yl]carbamate
• PubChem CID: 23554393
• Molecular Formula: C27H31F3N4O4
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.23
• IUPAC Name: tert-butyl N-[(2S)-1-oxo-1-[[2-oxo-5-phenyl-1-(4,4,4-trifluorobutyl)-3H-1,4-benzodiazepin-3-yl]amino]propan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(CCCC(F)(F)F)C1=O
• InChI: InChI=1S/C27H31F3N4O4/c1-17(31-25(37)38-26(2,3)4)23(35)33-22-24(36)34(16-10-15-27(28,29)30)20-14-9-8-13-19(20)21(32-22)18-11-6-5-7-12-18/h5-9,11-14,17,22H,10,15-16H2,1-4H3,(H,31,37)(H,33,35)/t17-,22?/m0/s1
• InChIKey: KNBFCHHSUKOFEU-LBOXEOMUSA-N
• XLogP: 4.57
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[[2-oxo-5-phenyl-1-(4,4,4-trifluorobutyl)-3H-1,4-benzodiazepin-3-yl]amino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[[2-oxo-5-phenyl-1-(4,4,4-trifluorobutyl)-3H-1,4-benzodiazepin-3-yl]amino]propan-2-yl]carbamate (CID 23554393) is tert-butyl N-[(2S)-1-oxo-1-[[2-oxo-5-phenyl-1-(4,4,4-trifluorobutyl)-3H-1,4-benzodiazepin-3-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-[[2-oxo-5-phenyl-1-(4,4,4-trifluorobutyl)-3H-1,4-benzodiazepin-3-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-[[2-oxo-5-phenyl-1-(4,4,4-trifluorobutyl)-3H-1,4-benzodiazepin-3-yl]amino]propan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(CCCC(F)(F)F)C1=O.

What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-[[2-oxo-5-phenyl-1-(4,4,4-trifluorobutyl)-3H-1,4-benzodiazepin-3-yl]amino]propan-2-yl]carbamate?

The InChIKey is KNBFCHHSUKOFEU-LBOXEOMUSA-N. The full InChI is InChI=1S/C27H31F3N4O4/c1-17(31-25(37)38-26(2,3)4)23(35)33-22-24(36)34(16-10-15-27(28,29)30)20-14-9-8-13-19(20)21(32-22)18-11-6-5-7-12-18/h5-9,11-14,17,22H,10,15-16H2,1-4H3,(H,31,37)(H,33,35)/t17-,22?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-oxo-1-[[2-oxo-5-phenyl-1-(4,4,4-trifluorobutyl)-3H-1,4-benzodiazepin-3-yl]amino]propan-2-yl]carbamate?

tert-butyl N-[(2S)-1-oxo-1-[[2-oxo-5-phenyl-1-(4,4,4-trifluorobutyl)-3H-1,4-benzodiazepin-3-yl]amino]propan-2-yl]carbamate has a molecular weight of 532.56 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-oxo-1-[[2-oxo-5-phenyl-1-(4,4,4-trifluorobutyl)-3H-1,4-benzodiazepin-3-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 23554393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).