(2S)-N-[2-(4-acetamidophenyl)-1-benzofuran-5-yl]-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide

C33H36N4O4 — CID 66833201

IUPAC(2S)-N-[2-(4-acetamidophenyl)-1-benzofuran-5-yl]-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2oc(-c3ccc(NC(C)=O)cc3)cc2c1)c1ccccc1
InChIInChI=1S/C33H36N4O4/c1-4-36(5-2)31(24-10-7-6-8-11-24)33(40)37-19-9-12-28(37)32(39)35-27-17-18-29-25(20-27)21-30(41-29)23-13-15-26(16-14-23)34-22(3)38/h6-8,10-11,13-18,20-21,28,31H,4-5,9,12,19H2,1-3H3,(H,34,38)(H,35,39)/t28-,31+/m0/s1
InChIKeySKMGQSXANKATRF-QCENPCRXSA-N
MW552.68 g/mol
LogP6.07
Rot. Bonds9

About (2S)-N-[2-(4-acetamidophenyl)-1-benzofuran-5-yl]-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide

(2S)-N-[2-(4-acetamidophenyl)-1-benzofuran-5-yl]-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide (PubChem CID 66833201) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is (2S)-N-[2-(4-acetamidophenyl)-1-benzofuran-5-yl]-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-acetamidophenyl)-1-benzofuran-5-yl]-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide
PubChem CID66833201
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC Name(2S)-N-[2-(4-acetamidophenyl)-1-benzofuran-5-yl]-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2oc(-c3ccc(NC(C)=O)cc3)cc2c1)c1ccccc1
InChIInChI=1S/C33H36N4O4/c1-4-36(5-2)31(24-10-7-6-8-11-24)33(40)37-19-9-12-28(37)32(39)35-27-17-18-29-25(20-27)21-30(41-29)23-13-15-26(16-14-23)34-22(3)38/h6-8,10-11,13-18,20-21,28,31H,4-5,9,12,19H2,1-3H3,(H,34,38)(H,35,39)/t28-,31+/m0/s1
InChIKeySKMGQSXANKATRF-QCENPCRXSA-N
XLogP6.07
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-acetamidophenyl)-1-benzofuran-5-yl]-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(4-acetamidophenyl)-1-benzofuran-5-yl]-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide (CID 66833201) is (2S)-N-[2-(4-acetamidophenyl)-1-benzofuran-5-yl]-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(4-acetamidophenyl)-1-benzofuran-5-yl]-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(4-acetamidophenyl)-1-benzofuran-5-yl]-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2oc(-c3ccc(NC(C)=O)cc3)cc2c1)c1ccccc1.
What is the InChIKey of (2S)-N-[2-(4-acetamidophenyl)-1-benzofuran-5-yl]-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide?
The InChIKey is SKMGQSXANKATRF-QCENPCRXSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-4-36(5-2)31(24-10-7-6-8-11-24)33(40)37-19-9-12-28(37)32(39)35-27-17-18-29-25(20-27)21-30(41-29)23-13-15-26(16-14-23)34-22(3)38/h6-8,10-11,13-18,20-21,28,31H,4-5,9,12,19H2,1-3H3,(H,34,38)(H,35,39)/t28-,31+/m0/s1.
What are the key properties of (2S)-N-[2-(4-acetamidophenyl)-1-benzofuran-5-yl]-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-(4-acetamidophenyl)-1-benzofuran-5-yl]-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide has a molecular weight of 552.68 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-acetamidophenyl)-1-benzofuran-5-yl]-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66833201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).