(3S,4R)-4-(3-bromophenyl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxopyrrolidine-3-carboxamide

C19H17Br2N3O2 — CID 25108340

IUPAC(3S,4R)-4-(3-bromophenyl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxopyrrolidine-3-carboxamide
SMILESC/C(=N\NC(=O)[C@@H]1C(=O)NC[C@H]1c1cccc(Br)c1)c1cccc(Br)c1
InChIInChI=1S/C19H17Br2N3O2/c1-11(12-4-2-6-14(20)8-12)23-24-19(26)17-16(10-22-18(17)25)13-5-3-7-15(21)9-13/h2-9,16-17H,10H2,1H3,(H,22,25)(H,24,26)/b23-11+/t16-,17-/m0/s1
InChIKeyNBAVZVQWZAYJHS-FKDRWTFESA-N
MW479.17 g/mol
LogP3.58
Rot. Bonds4

About (3S,4R)-4-(3-bromophenyl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxopyrrolidine-3-carboxamide

(3S,4R)-4-(3-bromophenyl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxopyrrolidine-3-carboxamide (PubChem CID 25108340) has the molecular formula C19H17Br2N3O2 and a molecular weight of 479.17 g/mol. Its IUPAC name is (3S,4R)-4-(3-bromophenyl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(3-bromophenyl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxopyrrolidine-3-carboxamide
PubChem CID25108340
Molecular FormulaC19H17Br2N3O2
Molecular Weight479.17 g/mol
Exact Mass476.97
IUPAC Name(3S,4R)-4-(3-bromophenyl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxopyrrolidine-3-carboxamide
SMILESC/C(=N\NC(=O)[C@@H]1C(=O)NC[C@H]1c1cccc(Br)c1)c1cccc(Br)c1
InChIInChI=1S/C19H17Br2N3O2/c1-11(12-4-2-6-14(20)8-12)23-24-19(26)17-16(10-22-18(17)25)13-5-3-7-15(21)9-13/h2-9,16-17H,10H2,1H3,(H,22,25)(H,24,26)/b23-11+/t16-,17-/m0/s1
InChIKeyNBAVZVQWZAYJHS-FKDRWTFESA-N
XLogP3.58
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.17
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (3S,4R)-4-(3-bromophenyl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(3-bromophenyl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxopyrrolidine-3-carboxamide (CID 25108340) is (3S,4R)-4-(3-bromophenyl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(3-bromophenyl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(3-bromophenyl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxopyrrolidine-3-carboxamide is C/C(=N\NC(=O)[C@@H]1C(=O)NC[C@H]1c1cccc(Br)c1)c1cccc(Br)c1.
What is the InChIKey of (3S,4R)-4-(3-bromophenyl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is NBAVZVQWZAYJHS-FKDRWTFESA-N. The full InChI is InChI=1S/C19H17Br2N3O2/c1-11(12-4-2-6-14(20)8-12)23-24-19(26)17-16(10-22-18(17)25)13-5-3-7-15(21)9-13/h2-9,16-17H,10H2,1H3,(H,22,25)(H,24,26)/b23-11+/t16-,17-/m0/s1.
What are the key properties of (3S,4R)-4-(3-bromophenyl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxopyrrolidine-3-carboxamide?
(3S,4R)-4-(3-bromophenyl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 479.17 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-bromophenyl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 25108340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).