tert-butyl N-[1-[[[(2S,3R)-6,6,6-trifluoro-3-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]methyl]piperidin-4-yl]carbamate

C37H46F6N6O5 — CID 90090828

About tert-butyl N-[1-[[[(2S,3R)-6,6,6-trifluoro-3-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[[(2S,3R)-6,6,6-trifluoro-3-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]methyl]piperidin-4-yl]carbamate (PubChem CID 90090828) has the molecular formula C37H46F6N6O5 and a molecular weight of 768.80 g/mol. Its IUPAC name is tert-butyl N-[1-[[[(2S,3R)-6,6,6-trifluoro-3-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]methyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[[(2S,3R)-6,6,6-trifluoro-3-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]methyl]piperidin-4-yl]carbamate
• PubChem CID: 90090828
• Molecular Formula: C37H46F6N6O5
• Molecular Weight: 768.80 g/mol
• Exact Mass: 768.34
• IUPAC Name: tert-butyl N-[1-[[[(2S,3R)-6,6,6-trifluoro-3-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]methyl]piperidin-4-yl]carbamate
• SMILES: CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)NCN2CCC(NC(=O)OC(C)(C)C)CC2)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C37H46F6N6O5/c1-35(2,3)54-34(53)45-24-16-20-49(21-17-24)22-44-31(50)25(14-18-36(38,39)40)26(15-19-37(41,42)43)32(51)47-30-33(52)48(4)28-13-9-8-12-27(28)29(46-30)23-10-6-5-7-11-23/h5-13,24-26,30H,14-22H2,1-4H3,(H,44,50)(H,45,53)(H,47,51)/t25-,26+,30+/m0/s1
• InChIKey: AAHCGQWWOPKXJS-LUXHBGHRSA-N
• XLogP: 5.92
• TPSA: 132.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.80
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[[(2S,3R)-6,6,6-trifluoro-3-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]methyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[[(2S,3R)-6,6,6-trifluoro-3-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]methyl]piperidin-4-yl]carbamate (CID 90090828) is tert-butyl N-[1-[[[(2S,3R)-6,6,6-trifluoro-3-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]methyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[[(2S,3R)-6,6,6-trifluoro-3-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]methyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[[(2S,3R)-6,6,6-trifluoro-3-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]methyl]piperidin-4-yl]carbamate is CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)NCN2CCC(NC(=O)OC(C)(C)C)CC2)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of tert-butyl N-[1-[[[(2S,3R)-6,6,6-trifluoro-3-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]methyl]piperidin-4-yl]carbamate?

The InChIKey is AAHCGQWWOPKXJS-LUXHBGHRSA-N. The full InChI is InChI=1S/C37H46F6N6O5/c1-35(2,3)54-34(53)45-24-16-20-49(21-17-24)22-44-31(50)25(14-18-36(38,39)40)26(15-19-37(41,42)43)32(51)47-30-33(52)48(4)28-13-9-8-12-27(28)29(46-30)23-10-6-5-7-11-23/h5-13,24-26,30H,14-22H2,1-4H3,(H,44,50)(H,45,53)(H,47,51)/t25-,26+,30+/m0/s1.

What are the key properties of tert-butyl N-[1-[[[(2S,3R)-6,6,6-trifluoro-3-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]methyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[[[(2S,3R)-6,6,6-trifluoro-3-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]methyl]piperidin-4-yl]carbamate has a molecular weight of 768.80 g/mol, XLogP of 5.92, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[[(2S,3R)-6,6,6-trifluoro-3-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 90090828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).