(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate

C40H37N3O8 — CID 90721283

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate
SMILESNCCCC[C@@H](C(=O)On1c(O)ccc1O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H37N3O8/c41-22-10-9-19-35(38(46)51-43-36(44)20-21-37(43)45)42(39(47)49-23-33-29-15-5-1-11-25(29)26-12-2-6-16-30(26)33)40(48)50-24-34-31-17-7-3-13-27(31)28-14-4-8-18-32(28)34/h1-8,11-18,20-21,33-35,44-45H,9-10,19,22-24,41H2/t35-/m0/s1
InChIKeyWNNLCXLIIBURKE-DHUJRADRSA-N
MW687.75 g/mol
LogP6.55
Rot. Bonds11

About (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate (PubChem CID 90721283) has the molecular formula C40H37N3O8 and a molecular weight of 687.75 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate
PubChem CID90721283
Molecular FormulaC40H37N3O8
Molecular Weight687.75 g/mol
Exact Mass687.26
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate
SMILESNCCCC[C@@H](C(=O)On1c(O)ccc1O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H37N3O8/c41-22-10-9-19-35(38(46)51-43-36(44)20-21-37(43)45)42(39(47)49-23-33-29-15-5-1-11-25(29)26-12-2-6-16-30(26)33)40(48)50-24-34-31-17-7-3-13-27(31)28-14-4-8-18-32(28)34/h1-8,11-18,20-21,33-35,44-45H,9-10,19,22-24,41H2/t35-/m0/s1
InChIKeyWNNLCXLIIBURKE-DHUJRADRSA-N
XLogP6.55
TPSA153.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.75
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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) (2S)-6-amino-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate (CID 90721283) is (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate is NCCCC[C@@H](C(=O)On1c(O)ccc1O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate?
The InChIKey is WNNLCXLIIBURKE-DHUJRADRSA-N. The full InChI is InChI=1S/C40H37N3O8/c41-22-10-9-19-35(38(46)51-43-36(44)20-21-37(43)45)42(39(47)49-23-33-29-15-5-1-11-25(29)26-12-2-6-16-30(26)33)40(48)50-24-34-31-17-7-3-13-27(31)28-14-4-8-18-32(28)34/h1-8,11-18,20-21,33-35,44-45H,9-10,19,22-24,41H2/t35-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate has a molecular weight of 687.75 g/mol, XLogP of 6.55, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate is sourced from PubChem (CID 90721283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).