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

C29H30N4O7S — CID 11849757

IUPAC(2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H30N4O7S/c34-27(29(36)30-18-17-21-8-3-1-4-9-21)25(20-22-10-5-2-6-11-22)31-28(35)26-12-7-19-32(26)41(39,40)24-15-13-23(14-16-24)33(37)38/h1-6,8-11,13-16,25-26H,7,12,17-20H2,(H,30,36)(H,31,35)/t25?,26-/m1/s1
InChIKeyJPMNLWQYEDHYFW-FXDYGKIASA-N
MW578.65 g/mol
LogP2.40
Rot. Bonds12

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

(2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 11849757) has the molecular formula C29H30N4O7S and a molecular weight of 578.65 g/mol. Its IUPAC name is (2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID11849757
Molecular FormulaC29H30N4O7S
Molecular Weight578.65 g/mol
Exact Mass578.18
IUPAC Name(2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H30N4O7S/c34-27(29(36)30-18-17-21-8-3-1-4-9-21)25(20-22-10-5-2-6-11-22)31-28(35)26-12-7-19-32(26)41(39,40)24-15-13-23(14-16-24)33(37)38/h1-6,8-11,13-16,25-26H,7,12,17-20H2,(H,30,36)(H,31,35)/t25?,26-/m1/s1
InChIKeyJPMNLWQYEDHYFW-FXDYGKIASA-N
XLogP2.40
TPSA155.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.65
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide (CID 11849757) is (2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is JPMNLWQYEDHYFW-FXDYGKIASA-N. The full InChI is InChI=1S/C29H30N4O7S/c34-27(29(36)30-18-17-21-8-3-1-4-9-21)25(20-22-10-5-2-6-11-22)31-28(35)26-12-7-19-32(26)41(39,40)24-15-13-23(14-16-24)33(37)38/h1-6,8-11,13-16,25-26H,7,12,17-20H2,(H,30,36)(H,31,35)/t25?,26-/m1/s1.
What are the key properties of (2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide?
(2R)-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 578.65 g/mol, XLogP of 2.40, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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-nitrophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11849757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).