(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]acetate

C19H30N4O9 — CID 54500525

About (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]acetate (PubChem CID 54500525) has the molecular formula C19H30N4O9 and a molecular weight of 458.47 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]acetate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]acetate
• PubChem CID: 54500525
• Molecular Formula: C19H30N4O9
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.20
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]acetate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)On1c(O)ccc1O
• InChI: InChI=1S/C19H30N4O9/c1-10(2)15(22-18(30)31-19(3,4)5)17(29)21-11(9-24)16(28)20-8-14(27)32-23-12(25)6-7-13(23)26/h6-7,10-11,15,24-26H,8-9H2,1-5H3,(H,20,28)(H,21,29)(H,22,30)/t11-,15-/m0/s1
• InChIKey: YCCBCVJIVPBQMO-NHYWBVRUSA-N
• XLogP: -1.00
• TPSA: 188.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]acetate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]acetate (CID 54500525) is (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]acetate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]acetate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]acetate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)On1c(O)ccc1O.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]acetate?

The InChIKey is YCCBCVJIVPBQMO-NHYWBVRUSA-N. The full InChI is InChI=1S/C19H30N4O9/c1-10(2)15(22-18(30)31-19(3,4)5)17(29)21-11(9-24)16(28)20-8-14(27)32-23-12(25)6-7-13(23)26/h6-7,10-11,15,24-26H,8-9H2,1-5H3,(H,20,28)(H,21,29)(H,22,30)/t11-,15-/m0/s1.

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]acetate?

(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]acetate has a molecular weight of 458.47 g/mol, XLogP of -1.00, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]acetate is sourced from PubChem (CID 54500525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).