(2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate

C23H30N4O8 — CID 123424743

About (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate

(2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate (PubChem CID 123424743) has the molecular formula C23H30N4O8 and a molecular weight of 490.51 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate
• PubChem CID: 123424743
• Molecular Formula: C23H30N4O8
• Molecular Weight: 490.51 g/mol
• Exact Mass: 490.21
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate
• SMILES: COC(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)On1c(O)ccc1O)C(C)C
• InChI: InChI=1S/C23H30N4O8/c1-13(2)19(26-23(33)34-4)21(31)25-16(12-15-8-6-5-7-9-15)20(30)24-14(3)22(32)35-27-17(28)10-11-18(27)29/h5-11,13-14,16,19,28-29H,12H2,1-4H3,(H,24,30)(H,25,31)(H,26,33)
• InChIKey: FUTFUNNMYRNIQF-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 168.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate (CID 123424743) is (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate is COC(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)On1c(O)ccc1O)C(C)C.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate?

The InChIKey is FUTFUNNMYRNIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O8/c1-13(2)19(26-23(33)34-4)21(31)25-16(12-15-8-6-5-7-9-15)20(30)24-14(3)22(32)35-27-17(28)10-11-18(27)29/h5-11,13-14,16,19,28-29H,12H2,1-4H3,(H,24,30)(H,25,31)(H,26,33).

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate?

(2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate has a molecular weight of 490.51 g/mol, XLogP of 0.47, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 2-[[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 123424743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).