(2,5-dihydroxypyrrol-1-yl) [2-[2-(2,2-dimethylpropoxycarbonylamino)propanoylamino]-9H-fluoren-9-yl]methyl carbonate

C28H31N3O8 — CID 91403818

IUPAC(2,5-dihydroxypyrrol-1-yl) [2-[2-(2,2-dimethylpropoxycarbonylamino)propanoylamino]-9H-fluoren-9-yl]methyl carbonate
SMILESCC(NC(=O)OCC(C)(C)C)C(=O)Nc1ccc2c(c1)C(COC(=O)On1c(O)ccc1O)c1ccccc1-2
InChIInChI=1S/C28H31N3O8/c1-16(29-26(35)38-15-28(2,3)4)25(34)30-17-9-10-20-18-7-5-6-8-19(18)22(21(20)13-17)14-37-27(36)39-31-23(32)11-12-24(31)33/h5-13,16,22,32-33H,14-15H2,1-4H3,(H,29,35)(H,30,34)
InChIKeyQLBFHWJDJPFUNC-UHFFFAOYSA-N
MW537.57 g/mol
LogP4.38
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) [2-[2-(2,2-dimethylpropoxycarbonylamino)propanoylamino]-9H-fluoren-9-yl]methyl carbonate

(2,5-dihydroxypyrrol-1-yl) [2-[2-(2,2-dimethylpropoxycarbonylamino)propanoylamino]-9H-fluoren-9-yl]methyl carbonate (PubChem CID 91403818) has the molecular formula C28H31N3O8 and a molecular weight of 537.57 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) [2-[2-(2,2-dimethylpropoxycarbonylamino)propanoylamino]-9H-fluoren-9-yl]methyl carbonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) [2-[2-(2,2-dimethylpropoxycarbonylamino)propanoylamino]-9H-fluoren-9-yl]methyl carbonate
PubChem CID91403818
Molecular FormulaC28H31N3O8
Molecular Weight537.57 g/mol
Exact Mass537.21
IUPAC Name(2,5-dihydroxypyrrol-1-yl) [2-[2-(2,2-dimethylpropoxycarbonylamino)propanoylamino]-9H-fluoren-9-yl]methyl carbonate
SMILESCC(NC(=O)OCC(C)(C)C)C(=O)Nc1ccc2c(c1)C(COC(=O)On1c(O)ccc1O)c1ccccc1-2
InChIInChI=1S/C28H31N3O8/c1-16(29-26(35)38-15-28(2,3)4)25(34)30-17-9-10-20-18-7-5-6-8-19(18)22(21(20)13-17)14-37-27(36)39-31-23(32)11-12-24(31)33/h5-13,16,22,32-33H,14-15H2,1-4H3,(H,29,35)(H,30,34)
InChIKeyQLBFHWJDJPFUNC-UHFFFAOYSA-N
XLogP4.38
TPSA148.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2,5-dihydroxypyrrol-1-yl) [2-[2-(2,2-dimethylpropoxycarbonylamino)propanoylamino]-9H-fluoren-9-yl]methyl carbonate with MolForge

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Related Compounds

4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 67117093
9H-fluoren-9-ylmethyl N-[(2S)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440764
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 165482203
methyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate
CID 175433013
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 170905620
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 134838961
(2,5-dihydroxypyrrol-1-yl) 9H-fluoren-9-ylmethoxycarbonyl carbonate
CID 54522503
tert-butyl N-[2-[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenyl]-2-hydroxyethyl]carbamate
CID 171372607
4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid
CID 164586449
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)-3-methylanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155321132
9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) [2-[2-(2,2-dimethylpropoxycarbonylamino)propanoylamino]-9H-fluoren-9-yl]methyl carbonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) [2-[2-(2,2-dimethylpropoxycarbonylamino)propanoylamino]-9H-fluoren-9-yl]methyl carbonate (CID 91403818) is (2,5-dihydroxypyrrol-1-yl) [2-[2-(2,2-dimethylpropoxycarbonylamino)propanoylamino]-9H-fluoren-9-yl]methyl carbonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) [2-[2-(2,2-dimethylpropoxycarbonylamino)propanoylamino]-9H-fluoren-9-yl]methyl carbonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) [2-[2-(2,2-dimethylpropoxycarbonylamino)propanoylamino]-9H-fluoren-9-yl]methyl carbonate is CC(NC(=O)OCC(C)(C)C)C(=O)Nc1ccc2c(c1)C(COC(=O)On1c(O)ccc1O)c1ccccc1-2.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) [2-[2-(2,2-dimethylpropoxycarbonylamino)propanoylamino]-9H-fluoren-9-yl]methyl carbonate?
The InChIKey is QLBFHWJDJPFUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O8/c1-16(29-26(35)38-15-28(2,3)4)25(34)30-17-9-10-20-18-7-5-6-8-19(18)22(21(20)13-17)14-37-27(36)39-31-23(32)11-12-24(31)33/h5-13,16,22,32-33H,14-15H2,1-4H3,(H,29,35)(H,30,34).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) [2-[2-(2,2-dimethylpropoxycarbonylamino)propanoylamino]-9H-fluoren-9-yl]methyl carbonate?
(2,5-dihydroxypyrrol-1-yl) [2-[2-(2,2-dimethylpropoxycarbonylamino)propanoylamino]-9H-fluoren-9-yl]methyl carbonate has a molecular weight of 537.57 g/mol, XLogP of 4.38, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) [2-[2-(2,2-dimethylpropoxycarbonylamino)propanoylamino]-9H-fluoren-9-yl]methyl carbonate is sourced from PubChem (CID 91403818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).