3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid

C29H27Cl2N3O7 — CID 58984880

IUPAC3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid
SMILESCCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2Cl)[C@@H]1c1ncc(CCC(=O)O)o1
InChIInChI=1S/C29H27Cl2N3O7/c1-2-39-24-9-10-34(27(24)29-32-14-17(41-29)7-8-26(36)37)25(35)12-16-11-21(31)22(13-20(16)30)33-28(38)19-15-40-23-6-4-3-5-18(19)23/h3-6,11,13-15,24,27H,2,7-10,12H2,1H3,(H,33,38)(H,36,37)/t24-,27-/m0/s1
InChIKeyHJAHHFLLDNLFFK-IGKIAQTJSA-N
MW600.46 g/mol
LogP5.92
Rot. Bonds10

About 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid

3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid (PubChem CID 58984880) has the molecular formula C29H27Cl2N3O7 and a molecular weight of 600.46 g/mol. Its IUPAC name is 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid
PubChem CID58984880
Molecular FormulaC29H27Cl2N3O7
Molecular Weight600.46 g/mol
Exact Mass599.12
IUPAC Name3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid
SMILESCCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2Cl)[C@@H]1c1ncc(CCC(=O)O)o1
InChIInChI=1S/C29H27Cl2N3O7/c1-2-39-24-9-10-34(27(24)29-32-14-17(41-29)7-8-26(36)37)25(35)12-16-11-21(31)22(13-20(16)30)33-28(38)19-15-40-23-6-4-3-5-18(19)23/h3-6,11,13-15,24,27H,2,7-10,12H2,1H3,(H,33,38)(H,36,37)/t24-,27-/m0/s1
InChIKeyHJAHHFLLDNLFFK-IGKIAQTJSA-N
XLogP5.92
TPSA135.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.46
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid (CID 58984880) is 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid is CCO[C@H]1CCN(C(=O)Cc2cc(Cl)c(NC(=O)c3coc4ccccc34)cc2Cl)[C@@H]1c1ncc(CCC(=O)O)o1.
What is the InChIKey of 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid?
The InChIKey is HJAHHFLLDNLFFK-IGKIAQTJSA-N. The full InChI is InChI=1S/C29H27Cl2N3O7/c1-2-39-24-9-10-34(27(24)29-32-14-17(41-29)7-8-26(36)37)25(35)12-16-11-21(31)22(13-20(16)30)33-28(38)19-15-40-23-6-4-3-5-18(19)23/h3-6,11,13-15,24,27H,2,7-10,12H2,1H3,(H,33,38)(H,36,37)/t24-,27-/m0/s1.
What are the key properties of 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid?
3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid has a molecular weight of 600.46 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 58984880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).