(2,5-dihydroxypyrrol-1-yl) 5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate

C26H26N2O7S — CID 91211412

IUPAC(2,5-dihydroxypyrrol-1-yl) 5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
SMILESCC(=O)SCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1c(O)ccc1O
InChIInChI=1S/C26H26N2O7S/c1-16(29)36-14-6-11-22(25(32)35-28-23(30)12-13-24(28)31)27-26(33)34-15-21-19-9-4-2-7-17(19)18-8-3-5-10-20(18)21/h2-5,7-10,12-13,21-22,30-31H,6,11,14-15H2,1H3,(H,27,33)
InChIKeyXTIGIGCIJAVLCR-UHFFFAOYSA-N
MW510.57 g/mol
LogP3.82
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) 5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate

(2,5-dihydroxypyrrol-1-yl) 5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate (PubChem CID 91211412) has the molecular formula C26H26N2O7S and a molecular weight of 510.57 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
PubChem CID91211412
Molecular FormulaC26H26N2O7S
Molecular Weight510.57 g/mol
Exact Mass510.15
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
SMILESCC(=O)SCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1c(O)ccc1O
InChIInChI=1S/C26H26N2O7S/c1-16(29)36-14-6-11-22(25(32)35-28-23(30)12-13-24(28)31)27-26(33)34-15-21-19-9-4-2-7-17(19)18-8-3-5-10-20(18)21/h2-5,7-10,12-13,21-22,30-31H,6,11,14-15H2,1H3,(H,27,33)
InChIKeyXTIGIGCIJAVLCR-UHFFFAOYSA-N
XLogP3.82
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] ethanethioate
CID 23597232
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-iodobutanoate
CID 91667085
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydroxyamino)hexanoate
CID 138961408
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
methyl (2S)-5-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 167321881
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoate
CID 66893735
3-[6-[[5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]hexanoylamino]-4-[(1-carboxy-3-oxopropan-2-yl)amino]-4-oxobutanoic acid
CID 89140306
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
CID 19604102
[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 54560651

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate (CID 91211412) is (2,5-dihydroxypyrrol-1-yl) 5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate is CC(=O)SCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?
The InChIKey is XTIGIGCIJAVLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O7S/c1-16(29)36-14-6-11-22(25(32)35-28-23(30)12-13-24(28)31)27-26(33)34-15-21-19-9-4-2-7-17(19)18-8-3-5-10-20(18)21/h2-5,7-10,12-13,21-22,30-31H,6,11,14-15H2,1H3,(H,27,33).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?
(2,5-dihydroxypyrrol-1-yl) 5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate has a molecular weight of 510.57 g/mol, XLogP of 3.82, 9 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) 5-acetylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 91211412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).