(2,5-dihydroxypyrrol-1-yl) 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C26H28N2O6S2 — CID 90788198

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)SSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1c(O)ccc1O
InChIInChI=1S/C26H28N2O6S2/c1-26(2,3)36-35-15-21(24(31)34-28-22(29)12-13-23(28)30)27-25(32)33-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-13,20-21,29-30H,14-15H2,1-3H3,(H,27,32)
InChIKeyBZNLPDYWAXDIAK-UHFFFAOYSA-N
MW528.65 g/mol
LogP4.94
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

(2,5-dihydroxypyrrol-1-yl) 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 90788198) has the molecular formula C26H28N2O6S2 and a molecular weight of 528.65 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID90788198
Molecular FormulaC26H28N2O6S2
Molecular Weight528.65 g/mol
Exact Mass528.14
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)SSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1c(O)ccc1O
InChIInChI=1S/C26H28N2O6S2/c1-26(2,3)36-35-15-21(24(31)34-28-22(29)12-13-23(28)30)27-25(32)33-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-13,20-21,29-30H,14-15H2,1-3H3,(H,27,32)
InChIKeyBZNLPDYWAXDIAK-UHFFFAOYSA-N
XLogP4.94
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 90788198) is (2,5-dihydroxypyrrol-1-yl) 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is CC(C)(C)SSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is BZNLPDYWAXDIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S2/c1-26(2,3)36-35-15-21(24(31)34-28-22(29)12-13-23(28)30)27-25(32)33-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-13,20-21,29-30H,14-15H2,1-3H3,(H,27,32).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 528.65 g/mol, XLogP of 4.94, 8 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) 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 90788198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).