tert-butyl (2S)-2-[[(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate

C28H40N4O8 — CID 10370568

About tert-butyl (2S)-2-[[(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate

tert-butyl (2S)-2-[[(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate (PubChem CID 10370568) has the molecular formula C28H40N4O8 and a molecular weight of 560.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate
• PubChem CID: 10370568
• Molecular Formula: C28H40N4O8
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.28
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate
• SMILES: CC(C)[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)COc1ccc(C#N)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H40N4O8/c1-17(2)24(26(37)40-28(6,7)8)32-25(36)20(13-23(35)39-27(3,4)5)31-21(33)15-30-22(34)16-38-19-11-9-18(14-29)10-12-19/h9-12,17,20,24H,13,15-16H2,1-8H3,(H,30,34)(H,31,33)(H,32,36)/t20-,24-/m0/s1
• InChIKey: DRKPSJMUKZGDCN-RDPSFJRHSA-N
• XLogP: 1.75
• TPSA: 172.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate (CID 10370568) is tert-butyl (2S)-2-[[(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)COc1ccc(C#N)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?

The InChIKey is DRKPSJMUKZGDCN-RDPSFJRHSA-N. The full InChI is InChI=1S/C28H40N4O8/c1-17(2)24(26(37)40-28(6,7)8)32-25(36)20(13-23(35)39-27(3,4)5)31-21(33)15-30-22(34)16-38-19-11-9-18(14-29)10-12-19/h9-12,17,20,24H,13,15-16H2,1-8H3,(H,30,34)(H,31,33)(H,32,36)/t20-,24-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate?

tert-butyl (2S)-2-[[(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate has a molecular weight of 560.65 g/mol, XLogP of 1.75, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 10370568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).