(2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-[(2,3-dipropylcyclopropyl)methoxy]-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate

C30H52N2O8 — CID 123429100

About (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-[(2,3-dipropylcyclopropyl)methoxy]-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate

(2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-[(2,3-dipropylcyclopropyl)methoxy]-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate (PubChem CID 123429100) has the molecular formula C30H52N2O8 and a molecular weight of 568.75 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-[(2,3-dipropylcyclopropyl)methoxy]-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-[(2,3-dipropylcyclopropyl)methoxy]-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate
• PubChem CID: 123429100
• Molecular Formula: C30H52N2O8
• Molecular Weight: 568.75 g/mol
• Exact Mass: 568.37
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-[(2,3-dipropylcyclopropyl)methoxy]-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate
• SMILES: CCCC1C(CCC)C1COC(C)(C)CCOC(C)(C)CCOCCNC(=O)CCC(=O)On1c(O)ccc1O
• InChI: InChI=1S/C30H52N2O8/c1-7-9-22-23(10-8-2)24(22)21-39-30(5,6)16-19-38-29(3,4)15-18-37-20-17-31-25(33)11-14-28(36)40-32-26(34)12-13-27(32)35/h12-13,22-24,34-35H,7-11,14-21H2,1-6H3,(H,31,33)
• InChIKey: WPZXJIMGAFFHGE-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 128.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.75
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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) 4-[2-[3-[3-[(2,3-dipropylcyclopropyl)methoxy]-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-[(2,3-dipropylcyclopropyl)methoxy]-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate (CID 123429100) is (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-[(2,3-dipropylcyclopropyl)methoxy]-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-[(2,3-dipropylcyclopropyl)methoxy]-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-[(2,3-dipropylcyclopropyl)methoxy]-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate is CCCC1C(CCC)C1COC(C)(C)CCOC(C)(C)CCOCCNC(=O)CCC(=O)On1c(O)ccc1O.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-[(2,3-dipropylcyclopropyl)methoxy]-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate?

The InChIKey is WPZXJIMGAFFHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2O8/c1-7-9-22-23(10-8-2)24(22)21-39-30(5,6)16-19-38-29(3,4)15-18-37-20-17-31-25(33)11-14-28(36)40-32-26(34)12-13-27(32)35/h12-13,22-24,34-35H,7-11,14-21H2,1-6H3,(H,31,33).

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-[(2,3-dipropylcyclopropyl)methoxy]-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate?

(2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-[(2,3-dipropylcyclopropyl)methoxy]-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate has a molecular weight of 568.75 g/mol, XLogP of 4.60, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 4-[2-[3-[3-[(2,3-dipropylcyclopropyl)methoxy]-3-methylbutoxy]-3-methylbutoxy]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 123429100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).