(2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ylamino]-4-oxobutanoate

C29H52N2O19 — CID 90695646

About (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ylamino]-4-oxobutanoate

(2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ylamino]-4-oxobutanoate (PubChem CID 90695646) has the molecular formula C29H52N2O19 and a molecular weight of 732.73 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ylamino]-4-oxobutanoate
• PubChem CID: 90695646
• Molecular Formula: C29H52N2O19
• Molecular Weight: 732.73 g/mol
• Exact Mass: 732.32
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ylamino]-4-oxobutanoate
• SMILES: O=C(CCC(=O)On1c(O)ccc1O)NC(COC(COC(CO)CO)COC(CO)CO)COC(COC(CO)CO)COC(CO)CO
• InChI: InChI=1S/C29H52N2O19/c32-5-20(6-33)46-15-24(16-47-21(7-34)8-35)44-13-19(30-26(40)1-4-29(43)50-31-27(41)2-3-28(31)42)14-45-25(17-48-22(9-36)10-37)18-49-23(11-38)12-39/h2-3,19-25,32-39,41-42H,1,4-18H2,(H,30,40)
• InChIKey: AIPHPBAQAFGAAP-UHFFFAOYSA-N
• XLogP: -5.63
• TPSA: 318.01 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.73
LogP ≤ 5	-5.63
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ylamino]-4-oxobutanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ylamino]-4-oxobutanoate (CID 90695646) is (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ylamino]-4-oxobutanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ylamino]-4-oxobutanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ylamino]-4-oxobutanoate is O=C(CCC(=O)On1c(O)ccc1O)NC(COC(COC(CO)CO)COC(CO)CO)COC(COC(CO)CO)COC(CO)CO.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ylamino]-4-oxobutanoate?

The InChIKey is AIPHPBAQAFGAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N2O19/c32-5-20(6-33)46-15-24(16-47-21(7-34)8-35)44-13-19(30-26(40)1-4-29(43)50-31-27(41)2-3-28(31)42)14-45-25(17-48-22(9-36)10-37)18-49-23(11-38)12-39/h2-3,19-25,32-39,41-42H,1,4-18H2,(H,30,40).

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ylamino]-4-oxobutanoate?

(2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ylamino]-4-oxobutanoate has a molecular weight of 732.73 g/mol, XLogP of -5.63, 31 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis[1,3-bis(1,3-dihydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ylamino]-4-oxobutanoate is sourced from PubChem (CID 90695646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).