(2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide

C30H33N3O6S — CID 11849209

IUPAC(2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C30H33N3O6S/c1-39-24-14-16-25(17-15-24)40(37,38)33-20-8-13-27(33)29(35)32-26(21-23-11-6-3-7-12-23)28(34)30(36)31-19-18-22-9-4-2-5-10-22/h2-7,9-12,14-17,26-27H,8,13,18-21H2,1H3,(H,31,36)(H,32,35)/t26?,27-/m1/s1
InChIKeyDPHCOYXNWOIGKM-SSYAZFEXSA-N
MW563.68 g/mol
LogP2.50
Rot. Bonds12

About (2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide

(2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 11849209) has the molecular formula C30H33N3O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is (2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID11849209
Molecular FormulaC30H33N3O6S
Molecular Weight563.68 g/mol
Exact Mass563.21
IUPAC Name(2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C30H33N3O6S/c1-39-24-14-16-25(17-15-24)40(37,38)33-20-8-13-27(33)29(35)32-26(21-23-11-6-3-7-12-23)28(34)30(36)31-19-18-22-9-4-2-5-10-22/h2-7,9-12,14-17,26-27H,8,13,18-21H2,1H3,(H,31,36)(H,32,35)/t26?,27-/m1/s1
InChIKeyDPHCOYXNWOIGKM-SSYAZFEXSA-N
XLogP2.50
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide (CID 11849209) is (2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCCc2ccccc2)cc1.
What is the InChIKey of (2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is DPHCOYXNWOIGKM-SSYAZFEXSA-N. The full InChI is InChI=1S/C30H33N3O6S/c1-39-24-14-16-25(17-15-24)40(37,38)33-20-8-13-27(33)29(35)32-26(21-23-11-6-3-7-12-23)28(34)30(36)31-19-18-22-9-4-2-5-10-22/h2-7,9-12,14-17,26-27H,8,13,18-21H2,1H3,(H,31,36)(H,32,35)/t26?,27-/m1/s1.
What are the key properties of (2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide?
(2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 563.68 g/mol, XLogP of 2.50, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11849209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).