methyl (2S)-2-[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-5-(3-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C37H46F7N5O6 — CID 90083187

About methyl (2S)-2-[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-5-(3-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S)-2-[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-5-(3-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 90083187) has the molecular formula C37H46F7N5O6 and a molecular weight of 789.79 g/mol. Its IUPAC name is methyl (2S)-2-[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-5-(3-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-5-(3-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 90083187
• Molecular Formula: C37H46F7N5O6
• Molecular Weight: 789.79 g/mol
• Exact Mass: 789.33
• IUPAC Name: methyl (2S)-2-[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-5-(3-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: COC(=O)[C@](NC(=O)OC(C)(C)C)(C(C)C)N1C(=O)[C@@H](NC[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C(c2cccc(F)c2)c2cccc(C)c21
• InChI: InChI=1S/C37H46F7N5O6/c1-20(2)37(32(52)54-7,48-33(53)55-34(4,5)6)49-28-21(3)10-8-13-26(28)27(22-11-9-12-24(38)18-22)47-30(31(49)51)46-19-23(14-16-35(39,40)41)25(29(45)50)15-17-36(42,43)44/h8-13,18,20,23,25,30,46H,14-17,19H2,1-7H3,(H2,45,50)(H,48,53)/t23-,25-,30-,37-/m0/s1
• InChIKey: WMJPZQWJVALHDR-ZDKSOVOTSA-N
• XLogP: 6.69
• TPSA: 152.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.79
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-5-(3-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of methyl (2S)-2-[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-5-(3-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 90083187) is methyl (2S)-2-[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-5-(3-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for methyl (2S)-2-[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-5-(3-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for methyl (2S)-2-[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-5-(3-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@](NC(=O)OC(C)(C)C)(C(C)C)N1C(=O)[C@@H](NC[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C(c2cccc(F)c2)c2cccc(C)c21.

What is the InChIKey of methyl (2S)-2-[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-5-(3-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is WMJPZQWJVALHDR-ZDKSOVOTSA-N. The full InChI is InChI=1S/C37H46F7N5O6/c1-20(2)37(32(52)54-7,48-33(53)55-34(4,5)6)49-28-21(3)10-8-13-26(28)27(22-11-9-12-24(38)18-22)47-30(31(49)51)46-19-23(14-16-35(39,40)41)25(29(45)50)15-17-36(42,43)44/h8-13,18,20,23,25,30,46H,14-17,19H2,1-7H3,(H2,45,50)(H,48,53)/t23-,25-,30-,37-/m0/s1.

What are the key properties of methyl (2S)-2-[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-5-(3-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

methyl (2S)-2-[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-5-(3-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 789.79 g/mol, XLogP of 6.69, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(3S)-3-[[(2R,3S)-3-carbamoyl-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexyl]amino]-5-(3-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 90083187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).