(2,5-dihydroxypyrrol-1-yl) 5-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-oxopentanoate

C25H42N4O9 — CID 91155912

About (2,5-dihydroxypyrrol-1-yl) 5-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-oxopentanoate

(2,5-dihydroxypyrrol-1-yl) 5-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-oxopentanoate (PubChem CID 91155912) has the molecular formula C25H42N4O9 and a molecular weight of 542.63 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 5-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 5-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-oxopentanoate
• PubChem CID: 91155912
• Molecular Formula: C25H42N4O9
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.30
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 5-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-oxopentanoate
• SMILES: CC(C)(C)OC(=O)NCCCN(CCCNC(=O)OC(C)(C)C)C(=O)CCCC(=O)On1c(O)ccc1O
• InChI: InChI=1S/C25H42N4O9/c1-24(2,3)36-22(34)26-14-8-16-28(17-9-15-27-23(35)37-25(4,5)6)18(30)10-7-11-21(33)38-29-19(31)12-13-20(29)32/h12-13,31-32H,7-11,14-17H2,1-6H3,(H,26,34)(H,27,35)
• InChIKey: ZKEUUDSMISHRAL-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 168.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-oxopentanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-oxopentanoate (CID 91155912) is (2,5-dihydroxypyrrol-1-yl) 5-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-oxopentanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 5-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-oxopentanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 5-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-oxopentanoate is CC(C)(C)OC(=O)NCCCN(CCCNC(=O)OC(C)(C)C)C(=O)CCCC(=O)On1c(O)ccc1O.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 5-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-oxopentanoate?

The InChIKey is ZKEUUDSMISHRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O9/c1-24(2,3)36-22(34)26-14-8-16-28(17-9-15-27-23(35)37-25(4,5)6)18(30)10-7-11-21(33)38-29-19(31)12-13-20(29)32/h12-13,31-32H,7-11,14-17H2,1-6H3,(H,26,34)(H,27,35).

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 5-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-oxopentanoate?

(2,5-dihydroxypyrrol-1-yl) 5-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-oxopentanoate has a molecular weight of 542.63 g/mol, XLogP of 2.68, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 5-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-oxopentanoate is sourced from PubChem (CID 91155912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).