(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoyl]amino]acetate

C23H37N5O10 — CID 54175676

About (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoyl]amino]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoyl]amino]acetate (PubChem CID 54175676) has the molecular formula C23H37N5O10 and a molecular weight of 543.57 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoyl]amino]acetate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoyl]amino]acetate
• PubChem CID: 54175676
• Molecular Formula: C23H37N5O10
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.25
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoyl]amino]acetate
• SMILES: C[C@H](NC(=O)CN(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)NCC(=O)On1c(O)ccc1O
• InChI: InChI=1S/C23H37N5O10/c1-14(19(33)25-12-18(32)38-28-16(30)8-9-17(28)31)26-15(29)13-27(21(35)37-23(5,6)7)11-10-24-20(34)36-22(2,3)4/h8-9,14,30-31H,10-13H2,1-7H3,(H,24,34)(H,25,33)(H,26,29)/t14-/m0/s1
• InChIKey: OYEGEPJTTSPIRZ-AWEZNQCLSA-N
• XLogP: 0.24
• TPSA: 197.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoyl]amino]acetate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoyl]amino]acetate (CID 54175676) is (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoyl]amino]acetate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoyl]amino]acetate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoyl]amino]acetate is C[C@H](NC(=O)CN(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)NCC(=O)On1c(O)ccc1O.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoyl]amino]acetate?

The InChIKey is OYEGEPJTTSPIRZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H37N5O10/c1-14(19(33)25-12-18(32)38-28-16(30)8-9-17(28)31)26-15(29)13-27(21(35)37-23(5,6)7)11-10-24-20(34)36-22(2,3)4/h8-9,14,30-31H,10-13H2,1-7H3,(H,24,34)(H,25,33)(H,26,29)/t14-/m0/s1.

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoyl]amino]acetate?

(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoyl]amino]acetate has a molecular weight of 543.57 g/mol, XLogP of 0.24, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoyl]amino]acetate is sourced from PubChem (CID 54175676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).