(2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate

C23H23N3O7 — CID 54152887

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
SMILESO=C(CNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)On1c(O)ccc1O
InChIInChI=1S/C23H23N3O7/c27-19(14-24-23(31)32-15-17-9-5-2-6-10-17)25-18(13-16-7-3-1-4-8-16)22(30)33-26-20(28)11-12-21(26)29/h1-12,18,28-29H,13-15H2,(H,24,31)(H,25,27)/t18-/m0/s1
InChIKeyOIYVIWQQYIHETQ-SFHVURJKSA-N
MW453.45 g/mol
LogP1.51
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate (PubChem CID 54152887) has the molecular formula C23H23N3O7 and a molecular weight of 453.45 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
PubChem CID54152887
Molecular FormulaC23H23N3O7
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
SMILESO=C(CNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)On1c(O)ccc1O
InChIInChI=1S/C23H23N3O7/c27-19(14-24-23(31)32-15-17-9-5-2-6-10-17)25-18(13-16-7-3-1-4-8-16)22(30)33-26-20(28)11-12-21(26)29/h1-12,18,28-29H,13-15H2,(H,24,31)(H,25,27)/t18-/m0/s1
InChIKeyOIYVIWQQYIHETQ-SFHVURJKSA-N
XLogP1.51
TPSA139.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate (CID 54152887) is (2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate is O=C(CNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
The InChIKey is OIYVIWQQYIHETQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23N3O7/c27-19(14-24-23(31)32-15-17-9-5-2-6-10-17)25-18(13-16-7-3-1-4-8-16)22(30)33-26-20(28)11-12-21(26)29/h1-12,18,28-29H,13-15H2,(H,24,31)(H,25,27)/t18-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate has a molecular weight of 453.45 g/mol, XLogP of 1.51, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate is sourced from PubChem (CID 54152887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).