(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate

C27H24N2O5 — CID 54434410

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)On1c(O)ccc1O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24N2O5/c30-23-16-17-24(31)29(23)34-27(33)22(18-19-10-4-1-5-11-19)28-26(32)25(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,25,30-31H,18H2,(H,28,32)/t22-/m0/s1
InChIKeyWJSSQGPQYOLHAD-QFIPXVFZSA-N
MW456.50 g/mol
LogP3.41
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate (PubChem CID 54434410) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
PubChem CID54434410
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)On1c(O)ccc1O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24N2O5/c30-23-16-17-24(31)29(23)34-27(33)22(18-19-10-4-1-5-11-19)28-26(32)25(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,25,30-31H,18H2,(H,28,32)/t22-/m0/s1
InChIKeyWJSSQGPQYOLHAD-QFIPXVFZSA-N
XLogP3.41
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate (CID 54434410) is (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate is O=C(N[C@@H](Cc1ccccc1)C(=O)On1c(O)ccc1O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate?
The InChIKey is WJSSQGPQYOLHAD-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24N2O5/c30-23-16-17-24(31)29(23)34-27(33)22(18-19-10-4-1-5-11-19)28-26(32)25(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,25,30-31H,18H2,(H,28,32)/t22-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate has a molecular weight of 456.50 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 54434410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).