tert-butyl 2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetate

C36H40ClF3N4O8 — CID 137365718

About tert-butyl 2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetate

tert-butyl 2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetate (PubChem CID 137365718) has the molecular formula C36H40ClF3N4O8 and a molecular weight of 749.18 g/mol. Its IUPAC name is tert-butyl 2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetate
• PubChem CID: 137365718
• Molecular Formula: C36H40ClF3N4O8
• Molecular Weight: 749.18 g/mol
• Exact Mass: 748.25
• IUPAC Name: tert-butyl 2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetate
• SMILES: COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccn(CC(=O)OC(C)(C)C)c(=O)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C36H40ClF3N4O8/c1-20(2)29(31(47)36(38,39)40)42-34(50)30(22-10-12-25(51-6)13-11-22)43-33(49)26(17-21-8-7-9-24(37)16-21)41-32(48)23-14-15-44(27(45)18-23)19-28(46)52-35(3,4)5/h7-16,18,20,26,29-30H,17,19H2,1-6H3,(H,41,48)(H,42,50)(H,43,49)/t26-,29-,30-/m0/s1
• InChIKey: BCJKINHATQXJSE-NSGJQZOKSA-N
• XLogP: 4.32
• TPSA: 161.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.18
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetate?

The IUPAC name of tert-butyl 2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetate (CID 137365718) is tert-butyl 2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetate?

The canonical SMILES for tert-butyl 2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetate is COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccn(CC(=O)OC(C)(C)C)c(=O)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.

What is the InChIKey of tert-butyl 2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetate?

The InChIKey is BCJKINHATQXJSE-NSGJQZOKSA-N. The full InChI is InChI=1S/C36H40ClF3N4O8/c1-20(2)29(31(47)36(38,39)40)42-34(50)30(22-10-12-25(51-6)13-11-22)43-33(49)26(17-21-8-7-9-24(37)16-21)41-32(48)23-14-15-44(27(45)18-23)19-28(46)52-35(3,4)5/h7-16,18,20,26,29-30H,17,19H2,1-6H3,(H,41,48)(H,42,50)(H,43,49)/t26-,29-,30-/m0/s1.

What are the key properties of tert-butyl 2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetate?

tert-butyl 2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetate has a molecular weight of 749.18 g/mol, XLogP of 4.32, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 137365718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).