(2,5-dihydroxypyrrol-1-yl) 6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate

C21H35N3O7 — CID 90750924

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)NCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C21H35N3O7/c1-21(2,3)30-20(29)23-15-9-4-6-10-16(25)22-14-8-5-7-11-19(28)31-24-17(26)12-13-18(24)27/h12-13,26-27H,4-11,14-15H2,1-3H3,(H,22,25)(H,23,29)
InChIKeyOISOQXZUUNFYMR-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.62
Rot. Bonds13

About (2,5-dihydroxypyrrol-1-yl) 6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate (PubChem CID 90750924) has the molecular formula C21H35N3O7 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate
PubChem CID90750924
Molecular FormulaC21H35N3O7
Molecular Weight441.53 g/mol
Exact Mass441.25
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)NCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C21H35N3O7/c1-21(2,3)30-20(29)23-15-9-4-6-10-16(25)22-14-8-5-7-11-19(28)31-24-17(26)12-13-18(24)27/h12-13,26-27H,4-11,14-15H2,1-3H3,(H,22,25)(H,23,29)
InChIKeyOISOQXZUUNFYMR-UHFFFAOYSA-N
XLogP2.62
TPSA139.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate (CID 90750924) is (2,5-dihydroxypyrrol-1-yl) 6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate is CC(C)(C)OC(=O)NCCCCCC(=O)NCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate?
The InChIKey is OISOQXZUUNFYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O7/c1-21(2,3)30-20(29)23-15-9-4-6-10-16(25)22-14-8-5-7-11-19(28)31-24-17(26)12-13-18(24)27/h12-13,26-27H,4-11,14-15H2,1-3H3,(H,22,25)(H,23,29).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate has a molecular weight of 441.53 g/mol, XLogP of 2.62, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate is sourced from PubChem (CID 90750924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).